N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline

C46H41N5 — CID 140594023

About N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline

N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline (PubChem CID 140594023) has the molecular formula C46H41N5 and a molecular weight of 663.87 g/mol. Its IUPAC name is N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline.

Molecular Properties

• Compound Name: N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline
• PubChem CID: 140594023
• Molecular Formula: C46H41N5
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.34
• IUPAC Name: N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(N(c3ccccc3)c3cccc(-c4nccn4-c4ccccc4)c3)c2)nc2ccccc21
• InChI: InChI=1S/C46H41N5/c1-32(2)40-24-15-25-41(33(3)4)44(40)51-43-27-12-11-26-42(43)48-46(51)35-17-14-23-39(31-35)50(37-20-9-6-10-21-37)38-22-13-16-34(30-38)45-47-28-29-49(45)36-18-7-5-8-19-36/h5-33H,1-4H3
• InChIKey: YTQAPLOIYLKVBG-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline?

The IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline (CID 140594023) is N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline.

What is the SMILES notation for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline?

The canonical SMILES for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(N(c3ccccc3)c3cccc(-c4nccn4-c4ccccc4)c3)c2)nc2ccccc21.

What is the InChIKey of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline?

The InChIKey is YTQAPLOIYLKVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N5/c1-32(2)40-24-15-25-41(33(3)4)44(40)51-43-27-12-11-26-42(43)48-46(51)35-17-14-23-39(31-35)50(37-20-9-6-10-21-37)38-22-13-16-34(30-38)45-47-28-29-49(45)36-18-7-5-8-19-36/h5-33H,1-4H3.

What are the key properties of N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline?

N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline has a molecular weight of 663.87 g/mol, XLogP of 12.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline is sourced from PubChem (CID 140594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).