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

C59H37F6N3 — CID 138499564

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

4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499564) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 138499564
• Molecular Formula: C59H37F6N3
• Molecular Weight: 901.95 g/mol
• Exact Mass: 901.29
• IUPAC Name: 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
• InChI: InChI=1S/C59H37F6N3/c1-35-12-3-5-14-41(35)38-24-28-53-47(31-38)43-16-7-9-20-51(43)67(53)55-30-37(34-66)22-26-45(55)46-27-23-40(57-49(58(60,61)62)18-11-19-50(57)59(63,64)65)33-56(46)68-52-21-10-8-17-44(52)48-32-39(25-29-54(48)68)42-15-6-4-13-36(42)2/h3-33H,1-2H3
• InChIKey: LCXYVHVDNNEMAG-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-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 138499564) is 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.

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

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

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

4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-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-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).