3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C65H37N9 — CID 158785105

About 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 158785105) has the molecular formula C65H37N9 and a molecular weight of 944.07 g/mol. Its IUPAC name is 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• PubChem CID: 158785105
• Molecular Formula: C65H37N9
• Molecular Weight: 944.07 g/mol
• Exact Mass: 943.32
• IUPAC Name: 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cccc(C#N)c7)ccc6c6ccc(-c7cccc([N+]#[C-])c7)cc65)c4-c4nc(C)cc(C)n4)c3c2)c1
• InChI: InChI=1S/C65H37N9/c1-39-25-40(2)72-65(71-39)64-62(73-58-32-48(44-11-5-9-41(26-44)36-66)17-21-54(58)56-23-19-50(34-60(56)73)46-13-7-15-52(30-46)69-3)28-43(38-68)29-63(64)74-59-33-49(45-12-6-10-42(27-45)37-67)18-22-55(59)57-24-20-51(35-61(57)74)47-14-8-16-53(31-47)70-4/h5-35H,1-2H3
• InChIKey: TXMMCGGCDBGFJE-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 115.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.07
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 158785105) is 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cccc(C#N)c7)ccc6c6ccc(-c7cccc([N+]#[C-])c7)cc65)c4-c4nc(C)cc(C)n4)c3c2)c1.

What is the InChIKey of 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?

The InChIKey is TXMMCGGCDBGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N9/c1-39-25-40(2)72-65(71-39)64-62(73-58-32-48(44-11-5-9-41(26-44)36-66)17-21-54(58)56-23-19-50(34-60(56)73)46-13-7-15-52(30-46)69-3)28-43(38-68)29-63(64)74-59-33-49(45-12-6-10-42(27-45)37-67)18-22-55(59)57-24-20-51(35-61(57)74)47-14-8-16-53(31-47)70-4/h5-35H,1-2H3.

What are the key properties of 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?

3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 944.07 g/mol, XLogP of 16.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 158785105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).