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

C59H37F6N3 — CID 138499635

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

2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499635) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 138499635
• Molecular Formula: C59H37F6N3
• Molecular Weight: 901.95 g/mol
• Exact Mass: 901.29
• IUPAC Name: 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
• InChI: InChI=1S/C59H37F6N3/c1-35-13-3-5-16-43(35)37-25-27-52-48(31-37)46-18-7-9-21-50(46)67(52)54-23-11-15-39(34-66)56(54)57-45(40-29-41(58(60,61)62)33-42(30-40)59(63,64)65)20-12-24-55(57)68-51-22-10-8-19-47(51)49-32-38(26-28-53(49)68)44-17-6-4-14-36(44)2/h3-33H,1-2H3
• InChIKey: PSQWAZVUKDLWDC-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 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 138499635) is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.

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

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

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

2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[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 2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).