3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole

C56H40N8O — CID 159692417

About 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole

3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 159692417) has the molecular formula C56H40N8O and a molecular weight of 840.99 g/mol. Its IUPAC name is 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 159692417
• Molecular Formula: C56H40N8O
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.33
• IUPAC Name: 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
• SMILES: Cc1cccc(C)c1-n1ccnc1-n1c2cc(Oc3cccc(-n4[c-][n+](-c5ccccc5-n5c6ccccc6c6ccccc65)c5ccccc54)c3)ccc2n2c3cccc(C)c3nc12
• InChI: InChI=1S/C56H40N8O/c1-36-15-13-28-51-53(36)58-56-63(51)50-30-29-41(34-52(50)64(56)55-57-31-32-59(55)54-37(2)16-12-17-38(54)3)65-40-19-14-18-39(33-40)60-35-61(47-25-9-8-24-46(47)60)48-26-10-11-27-49(48)62-44-22-6-4-20-42(44)43-21-5-7-23-45(43)62/h4-34H,1-3H3
• InChIKey: PJMHQPHZHXZSKA-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 63.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole (CID 159692417) is 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole is Cc1cccc(C)c1-n1ccnc1-n1c2cc(Oc3cccc(-n4[c-][n+](-c5ccccc5-n5c6ccccc6c6ccccc65)c5ccccc54)c3)ccc2n2c3cccc(C)c3nc12.

What is the InChIKey of 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole?

The InChIKey is PJMHQPHZHXZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N8O/c1-36-15-13-28-51-53(36)58-56-63(51)50-30-29-41(34-52(50)64(56)55-57-31-32-59(55)54-37(2)16-12-17-38(54)3)65-40-19-14-18-39(33-40)60-35-61(47-25-9-8-24-46(47)60)48-26-10-11-27-49(48)62-44-22-6-4-20-42(44)43-21-5-7-23-45(43)62/h4-34H,1-3H3.

What are the key properties of 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole?

3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 840.99 g/mol, XLogP of 12.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 159692417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).