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

C46H48N4O — CID 140593656

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

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]benzimidazole (PubChem CID 140593656) has the molecular formula C46H48N4O and a molecular weight of 672.92 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]phenoxy]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]phenoxy]phenyl]benzimidazole
• PubChem CID: 140593656
• Molecular Formula: C46H48N4O
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.38
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]benzimidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cccc(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c2)c1
• InChI: InChI=1S/C46H48N4O/c1-29(2)37-19-13-20-38(30(3)4)43(37)49-26-25-47-45(49)33-15-11-17-35(27-33)51-36-18-12-16-34(28-36)46-48-41-23-9-10-24-42(41)50(46)44-39(31(5)6)21-14-22-40(44)32(7)8/h9-32H,1-8H3
• InChIKey: HOBGWCANPAOXIH-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]phenoxy]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]phenoxy]phenyl]benzimidazole (CID 140593656) is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]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]phenoxy]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]phenoxy]phenyl]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2cccc(-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]phenoxy]phenyl]benzimidazole?

The InChIKey is HOBGWCANPAOXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O/c1-29(2)37-19-13-20-38(30(3)4)43(37)49-26-25-47-45(49)33-15-11-17-35(27-33)51-36-18-12-16-34(28-36)46-48-41-23-9-10-24-42(41)50(46)44-39(31(5)6)21-14-22-40(44)32(7)8/h9-32H,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]phenoxy]phenyl]benzimidazole?

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]benzimidazole has a molecular weight of 672.92 g/mol, XLogP of 12.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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]phenoxy]phenyl]benzimidazole is sourced from PubChem (CID 140593656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).