3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

C49H30F9N3 — CID 159163660

About 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 159163660) has the molecular formula C49H30F9N3 and a molecular weight of 831.78 g/mol. Its IUPAC name is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 159163660
• Molecular Formula: C49H30F9N3
• Molecular Weight: 831.78 g/mol
• Exact Mass: 831.23
• IUPAC Name: 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-c1ccc(C#N)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C49H30F9N3/c1-26-7-15-40-35(19-26)36-20-27(2)8-16-41(36)61(40)45-22-30(46-28(3)5-4-6-39(46)49(56,57)58)10-14-34(45)33-13-9-29(25-59)21-44(33)60-42-17-11-31(47(50,51)52)23-37(42)38-24-32(48(53,54)55)12-18-43(38)60/h4-24H,1-3H3
• InChIKey: CIGYNFBXOMBJMA-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.78
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 159163660) is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-c1ccc(C#N)cc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.

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

The InChIKey is CIGYNFBXOMBJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F9N3/c1-26-7-15-40-35(19-26)36-20-27(2)8-16-41(36)61(40)45-22-30(46-28(3)5-4-6-39(46)49(56,57)58)10-14-34(45)33-13-9-29(25-59)21-44(33)60-42-17-11-31(47(50,51)52)23-37(42)38-24-32(48(53,54)55)12-18-43(38)60/h4-24H,1-3H3.

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

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 831.78 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159163660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).