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

C59H31F6N5 — CID 138498833

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

4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138498833) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 138498833
• Molecular Formula: C59H31F6N5
• Molecular Weight: 923.92 g/mol
• Exact Mass: 923.25
• IUPAC Name: 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C59H31F6N5/c60-58(61,62)43-21-23-44(51(31-43)59(63,64)65)42-20-26-55(69-52-7-3-1-5-45(52)48-28-40(18-24-54(48)69)38-14-9-35(32-66)10-15-38)50(30-42)47-22-13-37(34-68)27-57(47)70-53-8-4-2-6-46(53)49-29-41(19-25-56(49)70)39-16-11-36(33-67)12-17-39/h1-31H
• InChIKey: PNMRMDZYGVBTQC-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.92
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile (CID 138498833) is 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

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

The InChIKey is PNMRMDZYGVBTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)43-21-23-44(51(31-43)59(63,64)65)42-20-26-55(69-52-7-3-1-5-45(52)48-28-40(18-24-54(48)69)38-14-9-35(32-66)10-15-38)50(30-42)47-22-13-37(34-68)27-57(47)70-53-8-4-2-6-46(53)49-29-41(19-25-56(49)70)39-16-11-36(33-67)12-17-39/h1-31H.

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

4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 923.92 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).