4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile

C50H42N4 — CID 58050664

About 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile

4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile (PubChem CID 58050664) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile
• PubChem CID: 58050664
• Molecular Formula: C50H42N4
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.34
• IUPAC Name: 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2cc(C)cc(C)c2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5cc(C)cc(C)c5)cc(CC)c5ccc2c3c54)cc1
• InChI: InChI=1S/C50H42N4/c1-8-36-28-47(53(39-14-10-35(30-51)11-15-39)41-24-31(3)22-32(4)25-41)45-20-18-44-37(9-2)29-48(46-21-19-43(36)49(45)50(44)46)54(40-16-12-38(52-7)13-17-40)42-26-33(5)23-34(6)27-42/h10-29H,8-9H2,1-6H3
• InChIKey: IFICGDATXRKJIR-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The IUPAC name of 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile (CID 58050664) is 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The canonical SMILES for 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2cc(C)cc(C)c2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5cc(C)cc(C)c5)cc(CC)c5ccc2c3c54)cc1.

What is the InChIKey of 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The InChIKey is IFICGDATXRKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c1-8-36-28-47(53(39-14-10-35(30-51)11-15-39)41-24-31(3)22-32(4)25-41)45-20-18-44-37(9-2)29-48(46-21-19-43(36)49(45)50(44)46)54(40-16-12-38(52-7)13-17-40)42-26-33(5)23-34(6)27-42/h10-29H,8-9H2,1-6H3.

What are the key properties of 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile?

4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile has a molecular weight of 698.91 g/mol, XLogP of 14.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile is sourced from PubChem (CID 58050664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).