1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole

C49H38N4O — CID 164731879

About 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole

1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole (PubChem CID 164731879) has the molecular formula C49H38N4O and a molecular weight of 698.87 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole.

Molecular Properties

• Compound Name: 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole
• PubChem CID: 164731879
• Molecular Formula: C49H38N4O
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.30
• IUPAC Name: 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole
• SMILES: CN1CN(c2cccc(Oc3cccc(N4CN(c5c(-c6ccccc6)cccc5-c5ccccc5)c5c4ccc4ccccc54)c3)c2)c2ccccc21
• InChI: InChI=1S/C49H38N4O/c1-50-33-51(46-28-11-10-27-45(46)50)38-20-12-22-40(31-38)54-41-23-13-21-39(32-41)52-34-53(49-44-24-9-8-19-37(44)29-30-47(49)52)48-42(35-15-4-2-5-16-35)25-14-26-43(48)36-17-6-3-7-18-36/h2-32H,33-34H2,1H3
• InChIKey: HJFZSPCKPIGBPA-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole?

The IUPAC name of 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole (CID 164731879) is 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole.

What is the SMILES notation for 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole?

The canonical SMILES for 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole is CN1CN(c2cccc(Oc3cccc(N4CN(c5c(-c6ccccc6)cccc5-c5ccccc5)c5c4ccc4ccccc54)c3)c2)c2ccccc21.

What is the InChIKey of 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole?

The InChIKey is HJFZSPCKPIGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4O/c1-50-33-51(46-28-11-10-27-45(46)50)38-20-12-22-40(31-38)54-41-23-13-21-39(32-41)52-34-53(49-44-24-9-8-19-37(44)29-30-47(49)52)48-42(35-15-4-2-5-16-35)25-14-26-43(48)36-17-6-3-7-18-36/h2-32H,33-34H2,1H3.

What are the key properties of 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole?

1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole has a molecular weight of 698.87 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]phenyl]-2H-benzo[e]benzimidazole is sourced from PubChem (CID 164731879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).