N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C66H48N2 — CID 121386996

About N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 121386996) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 121386996
• Molecular Formula: C66H48N2
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.38
• IUPAC Name: N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C66H48N2/c1-5-15-49(16-6-1)51-25-29-53(30-26-51)55-33-41-61(42-34-55)68(62-43-35-56(36-44-62)54-31-27-52(28-32-54)50-17-7-2-8-18-50)64-47-39-58(40-48-64)66-24-14-13-23-65(66)57-37-45-63(46-38-57)67(59-19-9-3-10-20-59)60-21-11-4-12-22-60/h1-48H
• InChIKey: FVDQWKKPGCJBSF-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 121386996) is N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccccc5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is FVDQWKKPGCJBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-5-15-49(16-6-1)51-25-29-53(30-26-51)55-33-41-61(42-34-55)68(62-43-35-56(36-44-62)54-31-27-52(28-32-54)50-17-7-2-8-18-50)64-47-39-58(40-48-64)66-24-14-13-23-65(66)57-37-45-63(46-38-57)67(59-19-9-3-10-20-59)60-21-11-4-12-22-60/h1-48H.

What are the key properties of N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 869.12 g/mol, XLogP of 18.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 121386996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).