2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol

C34H27N3O3 — CID 168730592

About 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol

2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol (PubChem CID 168730592) has the molecular formula C34H27N3O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol
• PubChem CID: 168730592
• Molecular Formula: C34H27N3O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol
• SMILES: CC(C)(C)c1cc(-c2ccc3oc4ccccc4c3c2O)nc(-n2[c-][n+](-c3ccccc3O)c3ccccc32)c1
• InChI: InChI=1S/C34H27N3O3/c1-34(2,3)21-18-24(22-16-17-30-32(33(22)39)23-10-4-9-15-29(23)40-30)35-31(19-21)37-20-36(25-11-5-6-12-26(25)37)27-13-7-8-14-28(27)38/h4-19,38-39H,1-3H3
• InChIKey: PELZESQLEULGSB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol?

The IUPAC name of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol (CID 168730592) is 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol.

What is the SMILES notation for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol?

The canonical SMILES for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol is CC(C)(C)c1cc(-c2ccc3oc4ccccc4c3c2O)nc(-n2[c-][n+](-c3ccccc3O)c3ccccc32)c1.

What is the InChIKey of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol?

The InChIKey is PELZESQLEULGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O3/c1-34(2,3)21-18-24(22-16-17-30-32(33(22)39)23-10-4-9-15-29(23)40-30)35-31(19-21)37-20-36(25-11-5-6-12-26(25)37)27-13-7-8-14-28(27)38/h4-19,38-39H,1-3H3.

What are the key properties of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol?

2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol has a molecular weight of 525.61 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol is sourced from PubChem (CID 168730592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).