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

C67H36N8 — CID 157225385

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

3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile (PubChem CID 157225385) has the molecular formula C67H36N8 and a molecular weight of 953.08 g/mol. Its IUPAC name is 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
• PubChem CID: 157225385
• Molecular Formula: C67H36N8
• Molecular Weight: 953.08 g/mol
• Exact Mass: 952.31
• IUPAC Name: 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4ccc(-c5cc(C)cc(C#N)c5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)c4[N+]#[C-])c3c2)cc1
• InChI: InChI=1S/C67H36N8/c1-41-31-44(40-70)33-53(32-41)56-29-30-61(74-62-34-49(45-9-5-42(38-68)6-10-45)17-25-57(62)58-26-18-50(35-63(58)74)47-13-21-54(71-2)22-14-47)66(73-4)67(56)75-64-36-51(46-11-7-43(39-69)8-12-46)19-27-59(64)60-28-20-52(37-65(60)75)48-15-23-55(72-3)24-16-48/h5-37H,1H3
• InChIKey: HLVYDNDFFNSIAJ-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 94.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile (CID 157225385) is 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile.

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

The canonical SMILES for 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4ccc(-c5cc(C)cc(C#N)c5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)c4[N+]#[C-])c3c2)cc1.

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

The InChIKey is HLVYDNDFFNSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H36N8/c1-41-31-44(40-70)33-53(32-41)56-29-30-61(74-62-34-49(45-9-5-42(38-68)6-10-45)17-25-57(62)58-26-18-50(35-63(58)74)47-13-21-54(71-2)22-14-47)66(73-4)67(56)75-64-36-51(46-11-7-43(39-69)8-12-46)19-27-59(64)60-28-20-52(37-65(60)75)48-15-23-55(72-3)24-16-48/h5-37H,1H3.

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

3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile has a molecular weight of 953.08 g/mol, XLogP of 17.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile is sourced from PubChem (CID 157225385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).