4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile

C60H46N4 — CID 129074156

About 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile

4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile (PubChem CID 129074156) has the molecular formula C60H46N4 and a molecular weight of 823.06 g/mol. Its IUPAC name is 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
• PubChem CID: 129074156
• Molecular Formula: C60H46N4
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.37
• IUPAC Name: 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1ccc(C#N)cc1)c1cc(N(c2ccc(C#N)cc2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C60H46N4/c1-39-16-22-45(43-12-8-6-9-13-43)34-54(39)63(50-26-18-41(37-61)19-27-50)56-36-57(53-31-25-48-33-49(60(3,4)5)32-47-24-30-52(56)59(53)58(47)48)64(51-28-20-42(38-62)21-29-51)55-35-46(23-17-40(55)2)44-14-10-7-11-15-44/h6-36H,1-5H3
• InChIKey: FEXBHABPUDWJNV-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile?

The IUPAC name of 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile (CID 129074156) is 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile?

The canonical SMILES for 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile is Cc1ccc(-c2ccccc2)cc1N(c1ccc(C#N)cc1)c1cc(N(c2ccc(C#N)cc2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile?

The InChIKey is FEXBHABPUDWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4/c1-39-16-22-45(43-12-8-6-9-13-43)34-54(39)63(50-26-18-41(37-61)19-27-50)56-36-57(53-31-25-48-33-49(60(3,4)5)32-47-24-30-52(56)59(53)58(47)48)64(51-28-20-42(38-62)21-29-51)55-35-46(23-17-40(55)2)44-14-10-7-11-15-44/h6-36H,1-5H3.

What are the key properties of 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile?

4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile has a molecular weight of 823.06 g/mol, XLogP of 16.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile is sourced from PubChem (CID 129074156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).