3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile

C64H41F4N5 — CID 160850144

About 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile

3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 160850144) has the molecular formula C64H41F4N5 and a molecular weight of 956.06 g/mol. Its IUPAC name is 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 160850144
• Molecular Formula: C64H41F4N5
• Molecular Weight: 956.06 g/mol
• Exact Mass: 955.33
• IUPAC Name: 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4CF)ccc32)c1
• InChI: InChI=1S/C64H41F4N5/c1-39-20-24-53(49(28-39)37-65)47-22-27-61-57(33-47)56-32-46(52-25-23-50(29-40(52)2)64(66,67)68)21-26-60(56)73(61)62-54(44-17-10-12-41(30-44)38-69)34-48(35-55(62)45-18-11-19-51(31-45)70-3)63-71-58(42-13-6-4-7-14-42)36-59(72-63)43-15-8-5-9-16-43/h4-36H,37H2,1-2H3
• InChIKey: KTJAVSNENNGJII-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.06
LogP ≤ 5	17.77
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 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 160850144) is 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4CF)ccc32)c1.

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

The InChIKey is KTJAVSNENNGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41F4N5/c1-39-20-24-53(49(28-39)37-65)47-22-27-61-57(33-47)56-32-46(52-25-23-50(29-40(52)2)64(66,67)68)21-26-60(56)73(61)62-54(44-17-10-12-41(30-44)38-69)34-48(35-55(62)45-18-11-19-51(31-45)70-3)63-71-58(42-13-6-4-7-14-42)36-59(72-63)43-15-8-5-9-16-43/h4-36H,37H2,1-2H3.

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

3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 956.06 g/mol, XLogP of 17.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-(fluoromethyl)-4-methylphenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 160850144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).