4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C73H55N3 — CID 90071775

About 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 90071775) has the molecular formula C73H55N3 and a molecular weight of 974.26 g/mol. Its IUPAC name is 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• PubChem CID: 90071775
• Molecular Formula: C73H55N3
• Molecular Weight: 974.26 g/mol
• Exact Mass: 973.44
• IUPAC Name: 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• SMILES: c1ccc(-c2cc(-c3cccc(N(c4ccccc4)c4ccc(C(c5ccccc5)c5ccccc5)cc4)c3)cc(-c3cccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1
• InChI: InChI=1S/C73H55N3/c1-8-24-55(25-9-1)61-50-62(59-30-22-40-71(53-59)75(66-36-18-6-19-37-66)68-44-42-58(43-45-68)73(56-26-10-2-11-27-56)57-28-12-3-13-29-57)52-63(51-61)60-31-23-41-72(54-60)76(67-38-20-7-21-39-67)70-48-46-69(47-49-70)74(64-32-14-4-15-33-64)65-34-16-5-17-35-65/h1-54,73H
• InChIKey: ICMYBOMPQSZUBZ-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.26
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The IUPAC name of 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 90071775) is 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is c1ccc(-c2cc(-c3cccc(N(c4ccccc4)c4ccc(C(c5ccccc5)c5ccccc5)cc4)c3)cc(-c3cccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1.

What is the InChIKey of 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The InChIKey is ICMYBOMPQSZUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H55N3/c1-8-24-55(25-9-1)61-50-62(59-30-22-40-71(53-59)75(66-36-18-6-19-37-66)68-44-42-58(43-45-68)73(56-26-10-2-11-27-56)57-28-12-3-13-29-57)52-63(51-61)60-31-23-41-72(54-60)76(67-38-20-7-21-39-67)70-48-46-69(47-49-70)74(64-32-14-4-15-33-64)65-34-16-5-17-35-65/h1-54,73H.

What are the key properties of 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 974.26 g/mol, XLogP of 20.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 90071775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).