4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

C52H29F9N4 — CID 157398570

About 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 157398570) has the molecular formula C52H29F9N4 and a molecular weight of 880.81 g/mol. Its IUPAC name is 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• PubChem CID: 157398570
• Molecular Formula: C52H29F9N4
• Molecular Weight: 880.81 g/mol
• Exact Mass: 880.22
• IUPAC Name: 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2cnccc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C52H29F9N4/c1-29-10-15-34(42(22-29)51(56,57)58)31-13-19-47-40(24-31)37-7-3-5-9-45(37)65(47)49-23-30(27-62)11-16-38(49)41-28-63-21-20-48(41)64-44-8-4-2-6-36(44)39-25-32(12-18-46(39)64)35-17-14-33(50(53,54)55)26-43(35)52(59,60)61/h2-26,28H,1H3
• InChIKey: FSIRVUSAJWIITK-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 157398570) is 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2cnccc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

The InChIKey is FSIRVUSAJWIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F9N4/c1-29-10-15-34(42(22-29)51(56,57)58)31-13-19-47-40(24-31)37-7-3-5-9-45(37)65(47)49-23-30(27-62)11-16-38(49)41-28-63-21-20-48(41)64-44-8-4-2-6-36(44)39-25-32(12-18-46(39)64)35-17-14-33(50(53,54)55)26-43(35)52(59,60)61/h2-26,28H,1H3.

What are the key properties of 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?

4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 880.81 g/mol, XLogP of 15.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 157398570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).