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

C56H31F6N5 — CID 155446450

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

4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 155446450) has the molecular formula C56H31F6N5 and a molecular weight of 887.89 g/mol. Its IUPAC name is 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
• PubChem CID: 155446450
• Molecular Formula: C56H31F6N5
• Molecular Weight: 887.89 g/mol
• Exact Mass: 887.25
• IUPAC Name: 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C56H31F6N5/c57-55(58,59)42-24-25-43(48(30-42)56(60,61)62)40-23-26-52-47(27-40)44-13-7-8-14-51(44)67(52)53-45(36-19-15-34(32-63)16-20-36)28-41(29-46(53)37-21-17-35(33-64)18-22-37)54-65-49(38-9-3-1-4-10-38)31-50(66-54)39-11-5-2-6-12-39/h1-31H
• InChIKey: LQSTULYZMFAUIO-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.89
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 155446450) is 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1.

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

The InChIKey is LQSTULYZMFAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F6N5/c57-55(58,59)42-24-25-43(48(30-42)56(60,61)62)40-23-26-52-47(27-40)44-13-7-8-14-51(44)67(52)53-45(36-19-15-34(32-63)16-20-36)28-41(29-46(53)37-21-17-35(33-64)18-22-37)54-65-49(38-9-3-1-4-10-38)31-50(66-54)39-11-5-2-6-12-39/h1-31H.

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

4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 887.89 g/mol, XLogP of 15.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).