4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile

C70H50N4 — CID 58322407

About 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile

4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile (PubChem CID 58322407) has the molecular formula C70H50N4 and a molecular weight of 947.20 g/mol. Its IUPAC name is 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
• PubChem CID: 58322407
• Molecular Formula: C70H50N4
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.40
• IUPAC Name: 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3ccccc3)cc(N(c3cc(C)cc(C)c3)c3ccc4ccc5c(N(c6cc(C)cc(C)c6)c6cc(-c7ccccc7)cc(-c7ccc(C#N)cc7)c6)ccc6ccc3c4c65)c2)cc1
• InChI: InChI=1S/C70H50N4/c1-45-32-46(2)35-61(34-45)73(63-40-56(50-12-8-6-9-13-50)38-58(42-63)52-18-16-49(44-71)17-19-52)67-30-24-54-23-29-66-68(31-25-55-22-28-65(67)69(54)70(55)66)74(62-36-47(3)33-48(4)37-62)64-41-57(51-14-10-7-11-15-51)39-59(43-64)53-20-26-60(72-5)27-21-53/h6-43H,1-4H3
• InChIKey: OVEKVNZKPOGYCT-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.20
LogP ≤ 5	19.85
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-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile?

The IUPAC name of 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile (CID 58322407) is 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile.

What is the SMILES notation for 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile?

The canonical SMILES for 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3ccccc3)cc(N(c3cc(C)cc(C)c3)c3ccc4ccc5c(N(c6cc(C)cc(C)c6)c6cc(-c7ccccc7)cc(-c7ccc(C#N)cc7)c6)ccc6ccc3c4c65)c2)cc1.

What is the InChIKey of 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile?

The InChIKey is OVEKVNZKPOGYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N4/c1-45-32-46(2)35-61(34-45)73(63-40-56(50-12-8-6-9-13-50)38-58(42-63)52-18-16-49(44-71)17-19-52)67-30-24-54-23-29-66-68(31-25-55-22-28-65(67)69(54)70(55)66)74(62-36-47(3)33-48(4)37-62)64-41-57(51-14-10-7-11-15-51)39-59(43-64)53-20-26-60(72-5)27-21-53/h6-43H,1-4H3.

What are the key properties of 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile?

4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile has a molecular weight of 947.20 g/mol, XLogP of 19.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile is sourced from PubChem (CID 58322407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).