2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole

C43H37N3O — CID 168831386

About 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole (PubChem CID 168831386) has the molecular formula C43H37N3O and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole
• PubChem CID: 168831386
• Molecular Formula: C43H37N3O
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.29
• IUPAC Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole
• SMILES: Cc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)cc1C
• InChI: InChI=1S/C43H37N3O/c1-29-20-21-34(24-30(29)2)46-39-17-7-6-16-37(39)38-23-22-36(27-42(38)46)47-35-15-11-14-33(26-35)45-28-44(40-18-8-9-19-41(40)45)32-13-10-12-31(25-32)43(3,4)5/h6-27H,1-5H3
• InChIKey: CKTOPDJPXXZTAQ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 22.97 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole?

The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole (CID 168831386) is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole.

What is the SMILES notation for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole?

The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole is Cc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)cc1C.

What is the InChIKey of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole?

The InChIKey is CKTOPDJPXXZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O/c1-29-20-21-34(24-30(29)2)46-39-17-7-6-16-37(39)38-23-22-36(27-42(38)46)47-35-15-11-14-33(26-35)45-28-44(40-18-8-9-19-41(40)45)32-13-10-12-31(25-32)43(3,4)5/h6-27H,1-5H3.

What are the key properties of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole?

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole has a molecular weight of 611.79 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole is sourced from PubChem (CID 168831386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).