1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole

C47H50N4 — CID 158295187

About 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole (PubChem CID 158295187) has the molecular formula C47H50N4 and a molecular weight of 670.95 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole
• PubChem CID: 158295187
• Molecular Formula: C47H50N4
• Molecular Weight: 670.95 g/mol
• Exact Mass: 670.40
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Cc2cccc(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c2)c1
• InChI: InChI=1S/C47H50N4/c1-30(2)38-19-13-20-39(31(3)4)44(38)50-26-25-48-46(50)36-17-11-15-34(28-36)27-35-16-12-18-37(29-35)47-49-42-23-9-10-24-43(42)51(47)45-40(32(5)6)21-14-22-41(45)33(7)8/h9-26,28-33H,27H2,1-8H3
• InChIKey: FWDVPICMBDKXGC-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.95
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole (CID 158295187) is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Cc2cccc(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c2)c1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole?

The InChIKey is FWDVPICMBDKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4/c1-30(2)38-19-13-20-39(31(3)4)44(38)50-26-25-48-46(50)36-17-11-15-34(28-36)27-35-16-12-18-37(29-35)47-49-42-23-9-10-24-43(42)51(47)45-40(32(5)6)21-14-22-41(45)33(7)8/h9-26,28-33H,27H2,1-8H3.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole?

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole has a molecular weight of 670.95 g/mol, XLogP of 12.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole is sourced from PubChem (CID 158295187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).