2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C39H38N4O — CID 176775981

About 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176775981) has the molecular formula C39H38N4O and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 176775981
• Molecular Formula: C39H38N4O
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.30
• IUPAC Name: 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: C[n+]1[c-]n(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccccc21
• InChI: InChI=1S/C39H38N4O/c1-38(2,3)26-18-19-40-37(22-26)43-33-13-9-8-12-31(33)32-17-16-29(24-36(32)43)44-30-21-27(39(4,5)6)20-28(23-30)42-25-41(7)34-14-10-11-15-35(34)42/h8-24H,1-7H3
• InChIKey: AGDXOQRBGHFXEV-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176775981) is 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is C[n+]1[c-]n(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccccc21.

What is the InChIKey of 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is AGDXOQRBGHFXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O/c1-38(2,3)26-18-19-40-37(22-26)43-33-13-9-8-12-31(33)32-17-16-29(24-36(32)43)44-30-21-27(39(4,5)6)20-28(23-30)42-25-41(7)34-14-10-11-15-35(34)42/h8-24H,1-7H3.

What are the key properties of 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 578.76 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176775981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).