4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile

C54H40N6 — CID 58232288

About 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile

4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile (PubChem CID 58232288) has the molecular formula C54H40N6 and a molecular weight of 772.96 g/mol. Its IUPAC name is 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile
• PubChem CID: 58232288
• Molecular Formula: C54H40N6
• Molecular Weight: 772.96 g/mol
• Exact Mass: 772.33
• IUPAC Name: 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2cc(C)c3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc(C)c2-3)cc1
• InChI: InChI=1S/C54H40N6/c1-33-27-43(59(39-17-9-35(31-55)10-18-39)40-19-11-36(32-56)12-20-40)29-47-49(33)45-25-26-46-50-34(2)28-44(30-48(50)54(5,6)52(46)51(45)53(47,3)4)60(41-21-13-37(57-7)14-22-41)42-23-15-38(58-8)16-24-42/h9-30H,1-6H3
• InChIKey: AKOSTSQSVHGWBL-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 62.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.96
LogP ≤ 5	14.70
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-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile?

The IUPAC name of 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile (CID 58232288) is 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile?

The canonical SMILES for 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2cc(C)c3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc(C)c2-3)cc1.

What is the InChIKey of 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile?

The InChIKey is AKOSTSQSVHGWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N6/c1-33-27-43(59(39-17-9-35(31-55)10-18-39)40-19-11-36(32-56)12-20-40)29-47-49(33)45-25-26-46-50-34(2)28-44(30-48(50)54(5,6)52(46)51(45)53(47,3)4)60(41-21-13-37(57-7)14-22-41)42-23-15-38(58-8)16-24-42/h9-30H,1-6H3.

What are the key properties of 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile?

4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile has a molecular weight of 772.96 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile is sourced from PubChem (CID 58232288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).