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

C52H42N4 — CID 58050644

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

4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile (PubChem CID 58050644) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
• PubChem CID: 58050644
• Molecular Formula: C52H42N4
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.34
• IUPAC Name: 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C52H42N4/c1-54-38-22-26-42(27-23-38)56(40-18-6-3-7-19-40)50-33-48(37-14-10-11-15-37)44-28-30-45-49(55(39-16-4-2-5-17-39)41-24-20-35(34-53)21-25-41)32-47(36-12-8-9-13-36)43-29-31-46(50)52(44)51(43)45/h2-7,16-33,36-37H,8-15H2
• InChIKey: BUYLNHXEPCJABH-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	15.26
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-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile (CID 58050644) is 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile.

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

The canonical SMILES for 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1.

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

The InChIKey is BUYLNHXEPCJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-54-38-22-26-42(27-23-38)56(40-18-6-3-7-19-40)50-33-48(37-14-10-11-15-37)44-28-30-45-49(55(39-16-4-2-5-17-39)41-24-20-35(34-53)21-25-41)32-47(36-12-8-9-13-36)43-29-31-46(50)52(44)51(43)45/h2-7,16-33,36-37H,8-15H2.

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

4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile has a molecular weight of 722.94 g/mol, XLogP of 15.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 58050644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).