4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline

C73H54N2O4S2 — CID 122429621

About 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline

4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline (PubChem CID 122429621) has the molecular formula C73H54N2O4S2 and a molecular weight of 1087.38 g/mol. Its IUPAC name is 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline
• PubChem CID: 122429621
• Molecular Formula: C73H54N2O4S2
• Molecular Weight: 1087.38 g/mol
• Exact Mass: 1086.35
• IUPAC Name: 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline
• SMILES: O=S(=O)(c1ccccc1)c1ccc(-c2ccc(C(c3ccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C73H54N2O4S2/c76-80(77,69-27-15-5-16-28-69)71-51-35-57(36-52-71)55-31-39-59(40-32-55)73(61-43-47-67(48-44-61)74(63-19-7-1-8-20-63)64-21-9-2-10-22-64,62-45-49-68(50-46-62)75(65-23-11-3-12-24-65)66-25-13-4-14-26-66)60-41-33-56(34-42-60)58-37-53-72(54-38-58)81(78,79)70-29-17-6-18-30-70/h1-54H
• InChIKey: FBACBJRGXIAQOH-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.38
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline?

The IUPAC name of 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline (CID 122429621) is 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline is O=S(=O)(c1ccccc1)c1ccc(-c2ccc(C(c3ccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline?

The InChIKey is FBACBJRGXIAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N2O4S2/c76-80(77,69-27-15-5-16-28-69)71-51-35-57(36-52-71)55-31-39-59(40-32-55)73(61-43-47-67(48-44-61)74(63-19-7-1-8-20-63)64-21-9-2-10-22-64,62-45-49-68(50-46-62)75(65-23-11-3-12-24-65)66-25-13-4-14-26-66)60-41-33-56(34-42-60)58-37-53-72(54-38-58)81(78,79)70-29-17-6-18-30-70/h1-54H.

What are the key properties of 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline?

4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline has a molecular weight of 1087.38 g/mol, XLogP of 18.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[4-[4-(benzenesulfonyl)phenyl]phenyl]-[4-(N-phenylanilino)phenyl]methyl]-N,N-diphenylaniline is sourced from PubChem (CID 122429621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).