4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile

C50H42N4 — CID 58050649

About 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile

4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile (PubChem CID 58050649) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile
• PubChem CID: 58050649
• Molecular Formula: C50H42N4
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.34
• IUPAC Name: 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(CC)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(CC)cc5)cc(CC)c5ccc2c3c54)cc1
• InChI: InChI=1S/C50H42N4/c1-6-33-10-18-39(19-11-33)53(41-22-14-35(32-51)15-23-41)47-30-36(8-3)43-27-29-46-48(31-37(9-4)44-26-28-45(47)49(43)50(44)46)54(40-20-12-34(7-2)13-21-40)42-24-16-38(52-5)17-25-42/h10-31H,6-9H2,1-4H3
• InChIKey: KUZYHXKDVGKXOL-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	14.20
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-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile?

The IUPAC name of 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile (CID 58050649) is 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile?

The canonical SMILES for 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(CC)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(CC)cc5)cc(CC)c5ccc2c3c54)cc1.

What is the InChIKey of 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile?

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

What are the key properties of 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile?

4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile has a molecular weight of 698.91 g/mol, XLogP of 14.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile is sourced from PubChem (CID 58050649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).