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

C59H37F6N3 — CID 138498906

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

4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138498906) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 138498906
• Molecular Formula: C59H37F6N3
• Molecular Weight: 901.95 g/mol
• Exact Mass: 901.29
• IUPAC Name: 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1
• InChI: InChI=1S/C59H37F6N3/c1-35-9-7-11-38(25-35)40-19-23-54-50(30-40)46-13-3-5-15-52(46)67(54)56-27-37(34-66)17-21-48(56)49-22-18-42(43-28-44(58(60,61)62)33-45(29-43)59(63,64)65)32-57(49)68-53-16-6-4-14-47(53)51-31-41(20-24-55(51)68)39-12-8-10-36(2)26-39/h3-33H,1-2H3
• InChIKey: PUONKHYDGNWQPT-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.95
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (CID 138498906) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1.

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

The InChIKey is PUONKHYDGNWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F6N3/c1-35-9-7-11-38(25-35)40-19-23-54-50(30-40)46-13-3-5-15-52(46)67(54)56-27-37(34-66)17-21-48(56)49-22-18-42(43-28-44(58(60,61)62)33-45(29-43)59(63,64)65)32-57(49)68-53-16-6-4-14-47(53)51-31-41(20-24-55(51)68)39-12-8-10-36(2)26-39/h3-33H,1-2H3.

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

4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 901.95 g/mol, XLogP of 17.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138498906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).