4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile

C45H32N4 — CID 140722420

About 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile

4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile (PubChem CID 140722420) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
• PubChem CID: 140722420
• Molecular Formula: C45H32N4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.26
• IUPAC Name: 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)-c2ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc2C3(C)C)cc1
• InChI: InChI=1S/C45H32N4/c1-45(2)41-28-37(48(33-12-6-4-7-13-33)35-22-18-31(30-46)19-23-35)26-27-40(41)44-39-17-11-10-16-38(39)43(29-42(44)45)49(34-14-8-5-9-15-34)36-24-20-32(47-3)21-25-36/h4-29H,1-2H3
• InChIKey: GGYGZLZHAJKRES-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile (CID 140722420) is 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)-c2ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc2C3(C)C)cc1.

What is the InChIKey of 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile?

The InChIKey is GGYGZLZHAJKRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-45(2)41-28-37(48(33-12-6-4-7-13-33)35-22-18-31(30-46)19-23-35)26-27-40(41)44-39-17-11-10-16-38(39)43(29-42(44)45)49(34-14-8-5-9-15-34)36-24-20-32(47-3)21-25-36/h4-29H,1-2H3.

What are the key properties of 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile?

4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 12.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile is sourced from PubChem (CID 140722420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).