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

C64H45N5 — CID 155656675

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

4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656675) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 155656675
• Molecular Formula: C64H45N5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.37
• IUPAC Name: 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)cc1
• InChI: InChI=1S/C64H45N5/c1-40-28-41(2)31-51(30-40)49-22-26-61-57(34-49)58-35-50(52-32-42(3)29-43(4)33-52)23-27-62(58)69(61)63-55(45-18-16-44(39-65)17-19-45)36-53(37-56(63)46-20-24-54(66-5)25-21-46)60-38-59(47-12-8-6-9-13-47)67-64(68-60)48-14-10-7-11-15-48/h6-38H,1-4H3
• InChIKey: YPJCLGVTILSGJE-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 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile (CID 155656675) is 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile.

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

The canonical SMILES for 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)cc1.

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

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

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

4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-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 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).