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

C56H31F6N5 — CID 155656739

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

4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 155656739) has the molecular formula C56H31F6N5 and a molecular weight of 887.89 g/mol. Its IUPAC name is 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 155656739
• Molecular Formula: C56H31F6N5
• Molecular Weight: 887.89 g/mol
• Exact Mass: 887.25
• IUPAC Name: 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C56H31F6N5/c1-64-50-28-34(33-63)24-26-39(50)37-25-27-52-43(29-37)42-20-10-13-23-51(42)67(52)53-44(40-18-8-11-21-46(40)55(57,58)59)30-38(31-45(53)41-19-9-12-22-47(41)56(60,61)62)49-32-48(35-14-4-2-5-15-35)65-54(66-49)36-16-6-3-7-17-36/h2-32H
• InChIKey: BZZUKVATYOIJMN-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.89
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 155656739) is 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C(F)(F)F)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1C(F)(F)F.

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

The InChIKey is BZZUKVATYOIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F6N5/c1-64-50-28-34(33-63)24-26-39(50)37-25-27-52-43(29-37)42-20-10-13-23-51(42)67(52)53-44(40-18-8-11-21-46(40)55(57,58)59)30-38(31-45(53)41-19-9-12-22-47(41)56(60,61)62)49-32-48(35-14-4-2-5-15-35)65-54(66-49)36-16-6-3-7-17-36/h2-32H.

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

4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 887.89 g/mol, XLogP of 16.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 155656739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).