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

C59H40F3N3 — CID 161437885

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

3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 161437885) has the molecular formula C59H40F3N3 and a molecular weight of 847.98 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 161437885
• Molecular Formula: C59H40F3N3
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.32
• IUPAC Name: 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1
• InChI: InChI=1S/C59H40F3N3/c1-36-11-8-14-40(29-36)42-23-27-54-49(32-42)45-16-4-6-19-52(45)64(54)56-31-39(35-63)21-25-47(56)48-26-22-44(58-38(3)13-10-18-51(58)59(60,61)62)34-57(48)65-53-20-7-5-17-46(53)50-33-43(24-28-55(50)65)41-15-9-12-37(2)30-41/h4-34H,1-3H3
• InChIKey: KIUCVQLEDHJDRW-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 161437885) is 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1.

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

The InChIKey is KIUCVQLEDHJDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40F3N3/c1-36-11-8-14-40(29-36)42-23-27-54-49(32-42)45-16-4-6-19-52(45)64(54)56-31-39(35-63)21-25-47(56)48-26-22-44(58-38(3)13-10-18-51(58)59(60,61)62)34-57(48)65-53-20-7-5-17-46(53)50-33-43(24-28-55(50)65)41-15-9-12-37(2)30-41/h4-34H,1-3H3.

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

3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 847.98 g/mol, XLogP of 16.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 161437885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).