2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

C67H36F6N6 — CID 146520130

About 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 146520130) has the molecular formula C67H36F6N6 and a molecular weight of 1039.05 g/mol. Its IUPAC name is 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 146520130
• Molecular Formula: C67H36F6N6
• Molecular Weight: 1039.05 g/mol
• Exact Mass: 1038.29
• IUPAC Name: 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: Cc1cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3C#N)ccc21
• InChI: InChI=1S/C67H36F6N6/c1-39-29-64(79-61-27-23-42(50-17-8-4-13-46(50)37-76)32-54(61)55-33-43(24-28-62(55)79)51-18-9-5-14-47(51)38-77)56(65-57(66(68,69)70)19-10-20-58(65)67(71,72)73)34-63(39)78-59-25-21-40(48-15-6-2-11-44(48)35-74)30-52(59)53-31-41(22-26-60(53)78)49-16-7-3-12-45(49)36-75/h2-34H,1H3
• InChIKey: DQLABUSHSITDDT-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.05
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (CID 146520130) is 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is Cc1cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3C#N)ccc21.

What is the InChIKey of 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is DQLABUSHSITDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H36F6N6/c1-39-29-64(79-61-27-23-42(50-17-8-4-13-46(50)37-76)32-54(61)55-33-43(24-28-62(55)79)51-18-9-5-14-47(51)38-77)56(65-57(66(68,69)70)19-10-20-58(65)67(71,72)73)34-63(39)78-59-25-21-40(48-15-6-2-11-44(48)35-74)30-52(59)53-31-41(22-26-60(53)78)49-16-7-3-12-45(49)36-75/h2-34H,1H3.

What are the key properties of 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1039.05 g/mol, XLogP of 18.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-methylphenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 146520130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).