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

C69H52F3N3 — CID 155378016

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

3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155378016) has the molecular formula C69H52F3N3 and a molecular weight of 980.19 g/mol. Its IUPAC name is 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155378016
• Molecular Formula: C69H52F3N3
• Molecular Weight: 980.19 g/mol
• Exact Mass: 979.41
• IUPAC Name: 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4C)ccc2n3-c2cc(-c3cccc(C#N)c3)cc(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)c2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C69H52F3N3/c1-40-15-22-55(44(5)29-40)50-19-26-63-59(34-50)58-33-49(54-14-9-8-11-43(54)4)18-25-62(58)74(63)66-37-53(48-13-10-12-47(32-48)39-73)38-67(68(66)69(70,71)72)75-64-27-20-51(56-23-16-41(2)30-45(56)6)35-60(64)61-36-52(21-28-65(61)75)57-24-17-42(3)31-46(57)7/h8-38H,1-7H3
• InChIKey: CVJVRHACFWQIRC-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.19
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 155378016) is 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4C)ccc2n3-c2cc(-c3cccc(C#N)c3)cc(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)c2C(F)(F)F)c(C)c1.

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

The InChIKey is CVJVRHACFWQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H52F3N3/c1-40-15-22-55(44(5)29-40)50-19-26-63-59(34-50)58-33-49(54-14-9-8-11-43(54)4)18-25-62(58)74(63)66-37-53(48-13-10-12-47(32-48)39-73)38-67(68(66)69(70,71)72)75-64-27-20-51(56-23-16-41(2)30-45(56)6)35-60(64)61-36-52(21-28-65(61)75)57-24-17-42(3)31-46(57)7/h8-38H,1-7H3.

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

3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 980.19 g/mol, XLogP of 19.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155378016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).