3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile

C47H26F6N4 — CID 159604843

About 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile

3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile (PubChem CID 159604843) has the molecular formula C47H26F6N4 and a molecular weight of 760.74 g/mol. Its IUPAC name is 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
• PubChem CID: 159604843
• Molecular Formula: C47H26F6N4
• Molecular Weight: 760.74 g/mol
• Exact Mass: 760.21
• IUPAC Name: 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C#N)ccc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C47H26F6N4/c1-27-10-16-42-36(20-27)34-6-2-4-8-40(34)56(42)43-17-11-28(25-54)21-37(43)38-23-29(33-15-13-31(46(48,49)50)22-30(33)26-55)12-18-44(38)57-41-9-5-3-7-35(41)39-24-32(47(51,52)53)14-19-45(39)57/h2-24H,1H3
• InChIKey: UFKLAQZSTCPOJX-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.74
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?

The IUPAC name of 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile (CID 159604843) is 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C#N)ccc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?

The InChIKey is UFKLAQZSTCPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F6N4/c1-27-10-16-42-36(20-27)34-6-2-4-8-40(34)56(42)43-17-11-28(25-54)21-37(43)38-23-29(33-15-13-31(46(48,49)50)22-30(33)26-55)12-18-44(38)57-41-9-5-3-7-35(41)39-24-32(47(51,52)53)14-19-45(39)57/h2-24H,1H3.

What are the key properties of 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?

3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile has a molecular weight of 760.74 g/mol, XLogP of 13.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 159604843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).