9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C47H23F6N5 — CID 138499425

About 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 138499425) has the molecular formula C47H23F6N5 and a molecular weight of 771.72 g/mol. Its IUPAC name is 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 138499425
• Molecular Formula: C47H23F6N5
• Molecular Weight: 771.72 g/mol
• Exact Mass: 771.19
• IUPAC Name: 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C47H23F6N5/c48-46(49,50)37-8-5-9-38(47(51,52)53)45(37)30-15-19-43(57-39-10-3-1-6-31(39)34-20-27(24-54)13-17-41(34)57)36(23-30)33-16-12-29(26-56)22-44(33)58-40-11-4-2-7-32(40)35-21-28(25-55)14-18-42(35)58/h1-23H
• InChIKey: TXGSHYVWWYRLQG-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.72
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 138499425) is 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is TXGSHYVWWYRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23F6N5/c48-46(49,50)37-8-5-9-38(47(51,52)53)45(37)30-15-19-43(57-39-10-3-1-6-31(39)34-20-27(24-54)13-17-41(34)57)36(23-30)33-16-12-29(26-56)22-44(33)58-40-11-4-2-7-32(40)35-21-28(25-55)14-18-42(35)58/h1-23H.

What are the key properties of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 771.72 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 138499425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).