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

C64H45N5 — CID 155656715

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

3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656715) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 155656715
• Molecular Formula: C64H45N5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.37
• IUPAC Name: 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-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)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1
• InChI: InChI=1S/C64H45N5/c1-40-22-26-53(42(3)30-40)49-24-28-61-57(34-49)58-35-50(54-27-23-41(2)31-43(54)4)25-29-62(58)69(61)63-55(47-19-12-14-44(32-47)39-65)36-51(37-56(63)48-20-13-21-52(33-48)66-5)64-67-59(45-15-8-6-9-16-45)38-60(68-64)46-17-10-7-11-18-46/h6-38H,1-4H3
• InChIKey: FOYITOFQLBAXQQ-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	16.90
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-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 155656715) is 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-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)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c1.

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

The InChIKey is FOYITOFQLBAXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N5/c1-40-22-26-53(42(3)30-40)49-24-28-61-57(34-49)58-35-50(54-27-23-41(2)31-43(54)4)25-29-62(58)69(61)63-55(47-19-12-14-44(32-47)39-65)36-51(37-56(63)48-20-13-21-52(33-48)66-5)64-67-59(45-15-8-6-9-16-45)38-60(68-64)46-17-10-7-11-18-46/h6-38H,1-4H3.

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

3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 884.10 g/mol, XLogP of 16.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).