N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline

C61H43N5 — CID 139480020

About N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline

N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline (PubChem CID 139480020) has the molecular formula C61H43N5 and a molecular weight of 846.05 g/mol. Its IUPAC name is N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
• PubChem CID: 139480020
• Molecular Formula: C61H43N5
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.35
• IUPAC Name: N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6n6c7ccccc7nc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C61H43N5/c1-4-14-44(15-5-1)45-24-34-53(35-25-45)64(54-38-28-47(29-39-54)46-26-36-52(37-27-46)63(50-16-6-2-7-17-50)51-18-8-3-9-19-51)55-40-30-48(31-41-55)49-32-42-56(43-33-49)65-59-22-12-13-23-60(59)66-58-21-11-10-20-57(58)62-61(65)66/h1-43H
• InChIKey: ONXSQYZFELULPC-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 28.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?

The IUPAC name of N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline (CID 139480020) is N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline.

What is the SMILES notation for N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?

The canonical SMILES for N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6n6c7ccccc7nc56)cc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?

The InChIKey is ONXSQYZFELULPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N5/c1-4-14-44(15-5-1)45-24-34-53(35-25-45)64(54-38-28-47(29-39-54)46-26-36-52(37-27-46)63(50-16-6-2-7-17-50)51-18-8-3-9-19-51)55-40-30-48(31-41-55)49-32-42-56(43-33-49)65-59-22-12-13-23-60(59)66-58-21-11-10-20-57(58)62-61(65)66/h1-43H.

What are the key properties of N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline?

N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline has a molecular weight of 846.05 g/mol, XLogP of 16.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline is sourced from PubChem (CID 139480020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).