5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole

C43H33N3 — CID 129109580

About 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole

5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole (PubChem CID 129109580) has the molecular formula C43H33N3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 129109580
• Molecular Formula: C43H33N3
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.27
• IUPAC Name: 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
• SMILES: C1=CC(c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5NC34)c2)=CCC1
• InChI: InChI=1S/C43H33N3/c1-5-13-30(14-6-1)34-21-23-40-39(28-34)44-43-45(42-29-35(22-24-41(42)46(40)43)31-15-7-2-8-16-31)38-26-36(32-17-9-3-10-18-32)25-37(27-38)33-19-11-4-12-20-33/h1-3,5-11,13-29,43-44H,4,12H2
• InChIKey: MJTOJJZCFZCURN-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole (CID 129109580) is 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole is C1=CC(c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5NC34)c2)=CCC1.

What is the InChIKey of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole?

The InChIKey is MJTOJJZCFZCURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3/c1-5-13-30(14-6-1)34-21-23-40-39(28-34)44-43-45(42-29-35(22-24-41(42)46(40)43)31-15-7-2-8-16-31)38-26-36(32-17-9-3-10-18-32)25-37(27-38)33-19-11-4-12-20-33/h1-3,5-11,13-29,43-44H,4,12H2.

What are the key properties of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole?

5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole has a molecular weight of 591.76 g/mol, XLogP of 11.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 129109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).