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

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 Name: 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
• Molecular Formula: C44H33F6N3O4
• Molecular Weight: 781.75 g/mol
• Exact Mass: 781.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(3,6-dimethoxycarbazol-9-yl)-4-(4-methoxy-N-(4-methoxy-2-methylphenyl)anilino)benzonitrile
• SMILES: 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
• InChI: 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
• InChIKey: ZEAFIMQAPBPYBL-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 68.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.75
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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).