N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline

C83H56N4 — CID 58963329

About N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline

N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline (PubChem CID 58963329) has the molecular formula C83H56N4 and a molecular weight of 1109.39 g/mol. Its IUPAC name is N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline
• PubChem CID: 58963329
• Molecular Formula: C83H56N4
• Molecular Weight: 1109.39 g/mol
• Exact Mass: 1108.45
• IUPAC Name: N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc(-c5c6ccccc6c(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)c6ccccc56)ccc34)cc2)cc1
• InChI: InChI=1S/C83H56N4/c1-6-24-62(25-7-1)85(63-26-8-2-9-27-63)67-51-46-58(47-52-67)80-69-34-16-19-37-72(69)81(59-48-53-68(54-49-59)86(64-28-10-3-11-29-64)65-30-12-4-13-31-65)76-56-61(50-55-75(76)80)82-73-38-20-17-35-70(73)79(71-36-18-21-39-74(71)82)57-42-44-60(45-43-57)83-84-77-40-22-23-41-78(77)87(83)66-32-14-5-15-33-66/h1-56H
• InChIKey: LOKZRTZTXQBWRG-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.39
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline (CID 58963329) is N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3c4ccccc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc(-c5c6ccccc6c(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)c6ccccc56)ccc34)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline?

The InChIKey is LOKZRTZTXQBWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H56N4/c1-6-24-62(25-7-1)85(63-26-8-2-9-27-63)67-51-46-58(47-52-67)80-69-34-16-19-37-72(69)81(59-48-53-68(54-49-59)86(64-28-10-3-11-29-64)65-30-12-4-13-31-65)76-56-61(50-55-75(76)80)82-73-38-20-17-35-70(73)79(71-36-18-21-39-74(71)82)57-42-44-60(45-43-57)83-84-77-40-22-23-41-78(77)87(83)66-32-14-5-15-33-66/h1-56H.

What are the key properties of N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline?

N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline has a molecular weight of 1109.39 g/mol, XLogP of 22.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline is sourced from PubChem (CID 58963329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).