N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline

C68H64N2 — CID 88914025

About N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline

N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline (PubChem CID 88914025) has the molecular formula C68H64N2 and a molecular weight of 909.27 g/mol. Its IUPAC name is N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline
• PubChem CID: 88914025
• Molecular Formula: C68H64N2
• Molecular Weight: 909.27 g/mol
• Exact Mass: 908.51
• IUPAC Name: N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline
• SMILES: Cc1cccc(N(c2ccc(-c3cc(C4CCCCC4)c4ccc5c(-c6ccc(N(c7cccc(C)c7)c7cccc(C)c7)cc6)cc(C6CCCCC6)c6ccc3c4c56)cc2)c2cccc(C)c2)c1
• InChI: InChI=1S/C68H64N2/c1-45-15-11-23-55(39-45)69(56-24-12-16-46(2)40-56)53-31-27-51(28-32-53)65-43-63(49-19-7-5-8-20-49)59-36-38-62-66(44-64(50-21-9-6-10-22-50)60-35-37-61(65)67(59)68(60)62)52-29-33-54(34-30-52)70(57-25-13-17-47(3)41-57)58-26-14-18-48(4)42-58/h11-18,23-44,49-50H,5-10,19-22H2,1-4H3
• InChIKey: XFGKMZFSPXEBGC-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.27
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline?

The IUPAC name of N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline (CID 88914025) is N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline.

What is the SMILES notation for N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline?

The canonical SMILES for N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline is Cc1cccc(N(c2ccc(-c3cc(C4CCCCC4)c4ccc5c(-c6ccc(N(c7cccc(C)c7)c7cccc(C)c7)cc6)cc(C6CCCCC6)c6ccc3c4c56)cc2)c2cccc(C)c2)c1.

What is the InChIKey of N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline?

The InChIKey is XFGKMZFSPXEBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N2/c1-45-15-11-23-55(39-45)69(56-24-12-16-46(2)40-56)53-31-27-51(28-32-53)65-43-63(49-19-7-5-8-20-49)59-36-38-62-66(44-64(50-21-9-6-10-22-50)60-35-37-61(65)67(59)68(60)62)52-29-33-54(34-30-52)70(57-25-13-17-47(3)41-57)58-26-14-18-48(4)42-58/h11-18,23-44,49-50H,5-10,19-22H2,1-4H3.

What are the key properties of N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline?

N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline has a molecular weight of 909.27 g/mol, XLogP of 20.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline is sourced from PubChem (CID 88914025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).