C42H39N3O8 Not Yet Assigned

Basic Information:

Send email to us

Product Detail

Product Tags

Physical properties

Key Physical Properties	Value	Condition
Molecular Weight	713.78	-
Density (Predicted)	1.315±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	8.23±0.10	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomeric SMILES
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C(=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
InChI
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5-13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/h3-22,25,36-38,46H,23-24,26H2,1-2H3,(H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
InChI Key
HDUMRQQRYJOBFS-YXWIYCFASA-N

Predicted Properties

Properties available

Biological

Properties available

Chemical

Density

Lipinski

Structure Related

Biological

Property	Value	Condition	Source
Bioconcentration Factor	41700	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	41700	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	41700	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	41700	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	41700	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	41200	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	36900	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	18100	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	3290	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	718	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	70600	pH 1; Temp: 25 °C	(1) ACD
Koc	70600	pH 2; Temp: 25 °C	(1) ACD
Koc	70600	pH 3; Temp: 25 °C	(1) ACD
Koc	70600	pH 4; Temp: 25 °C	(1) ACD
Koc	70500	pH 5; Temp: 25 °C	(1) ACD
Koc	69700	pH 6; Temp: 25 °C	(1) ACD
Koc	62400	pH 7; Temp: 25 °C	(1) ACD
Koc	30600	pH 8; Temp: 25 °C	(1) ACD
Koc	5560	pH 9; Temp: 25 °C	(1) ACD
Koc	1210	pH 10; Temp: 25 °C	(1) ACD
logD	6.38	pH 1; Temp: 25 °C	(1) ACD
logD	6.38	pH 2; Temp: 25 °C	(1) ACD
logD	6.38	pH 3; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
logD	6.38	pH 4; Temp: 25 °C	(1) ACD
logD	6.38	pH 5; Temp: 25 °C	(1) ACD
logD	6.38	pH 6; Temp: 25 °C	(1) ACD
logD	6.33	pH 7; Temp: 25 °C	(1) ACD
logD	6.02	pH 8; Temp: 25 °C	(1) ACD
logD	5.28	pH 9; Temp: 25 °C	(1) ACD
logD	4.62	pH 10; Temp: 25 °C	(1) ACD
logP	6.382±0.644	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	5.1 x 10-7 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	5.1 x 10-7 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	5.7 x 10-7 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	1.1 x 10-6 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	6.4 x 10-6 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	2.9 x 10-5 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	5.7 x 10-7 g/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	7.1 x 10-10 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	7.1 x 10-10 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	7.1 x 10-10 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	7.1 x 10-10 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	7.1 x 10-10 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	7.1 x 10-10 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	7.2 x 10-10 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	8.0 x 10-10 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	1.6 x 10-9 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	9.0 x 10-9 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	4.1 x 10-8 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	8.0 x 10-10 mol/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Molecular Weight	713.78
pKa	8.23±0.10	Most Acidic Temp: 25 °C	(1) ACD
pKa	-1.90±0.20	Most Basic Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.315±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	542.7±3.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	13		(1) ACD
H Acceptors	11		(1) ACD
H Donors	3		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
logP	6.382±0.644	Temp: 25 °C	(1) ACD
Molecular Weight	713.78