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2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile

C44H33F6N3O4 — CID 138567304

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2C)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C#N)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)cc1
InChIInChI=1S/C44H33F6N3O4/c1-25-16-32(55-3)10-13-38(25)52(30-6-8-31(54-2)9-7-30)42-23-35(26-17-28(43(45,46)47)20-29(18-26)44(48,49)50)27(24-51)19-41(42)53-39-14-11-33(56-4)21-36(39)37-22-34(57-5)12-15-40(37)53/h6-23H,1-5H3
InChIKeyZEAFIMQAPBPYBL-UHFFFAOYSA-N
MW781.75 g/mol
LogP12.17
Rot. Bonds9

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile

2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile (PubChem CID 138567304) has the molecular formula C44H33F6N3O4 and a molecular weight of 781.75 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile
PubChem CID138567304
Molecular FormulaC44H33F6N3O4
Molecular Weight781.75 g/mol
Exact Mass781.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2C)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C#N)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)cc1
InChIInChI=1S/C44H33F6N3O4/c1-25-16-32(55-3)10-13-38(25)52(30-6-8-31(54-2)9-7-30)42-23-35(26-17-28(43(45,46)47)20-29(18-26)44(48,49)50)27(24-51)19-41(42)53-39-14-11-33(56-4)21-36(39)37-22-34(57-5)12-15-40(37)53/h6-23H,1-5H3
InChIKeyZEAFIMQAPBPYBL-UHFFFAOYSA-N
XLogP12.17
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.75
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile (CID 138567304) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile is COc1ccc(N(c2ccc(OC)cc2C)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C#N)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile?
The InChIKey is ZEAFIMQAPBPYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F6N3O4/c1-25-16-32(55-3)10-13-38(25)52(30-6-8-31(54-2)9-7-30)42-23-35(26-17-28(43(45,46)47)20-29(18-26)44(48,49)50)27(24-51)19-41(42)53-39-14-11-33(56-4)21-36(39)37-22-34(57-5)12-15-40(37)53/h6-23H,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile has a molecular weight of 781.75 g/mol, XLogP of 12.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile is sourced from PubChem (CID 138567304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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