4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine

C₄₃H₃₄N₄O — CID 171416087

About 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine

4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine (PubChem CID 171416087) has the molecular formula C₄₃H₃₄N₄O and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine
• PubChem CID: 171416087
• Molecular Formula: C₄₃H₃₄N₄O
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.27
• IUPAC Name: 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine
• SMILES: CC(C)(C)c1ccccc1-[n+]1[c-]n(-c2cccc(Cc3ccc4c5ccccc5n(-c5nccc6occc56)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C43H34N4O/c1-43(2,3)35-14-5-7-16-37(35)46-28-45(38-17-8-9-18-39(38)46)31-12-10-11-29(26-31)25-30-19-20-33-32-13-4-6-15-36(32)47(40(33)27-30)42-34-22-24-48-41(34)21-23-44-42/h4-24,26-27H,25H2,1-3H3
• InChIKey: LILXMKUCSJTEAT-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 39.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	9.83
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 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine?

The IUPAC name of 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine (CID 171416087) is 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine.

What is the SMILES notation for 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine?

The canonical SMILES for 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine is CC(C)(C)c1ccccc1-[n+]1[c-]n(-c2cccc(Cc3ccc4c5ccccc5n(-c5nccc6occc56)c4c3)c2)c2ccccc21.

What is the InChIKey of 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine?

The InChIKey is LILXMKUCSJTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O/c1-43(2,3)35-14-5-7-16-37(35)46-28-45(38-17-8-9-18-39(38)46)31-12-10-11-29(26-31)25-30-19-20-33-32-13-4-6-15-36(32)47(40(33)27-30)42-34-22-24-48-41(34)21-23-44-42/h4-24,26-27H,25H2,1-3H3.

What are the key properties of 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine?

4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine has a molecular weight of 622.77 g/mol, XLogP of 9.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine is sourced from PubChem (CID 171416087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171416087 — identifiers, structure, computed properties (public domain)

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