9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride

C52H41ClN4O — CID 138559336

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride (PubChem CID 138559336) has the molecular formula C52H41ClN4O and a molecular weight of 773.38 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
• PubChem CID: 138559336
• Molecular Formula: C52H41ClN4O
• Molecular Weight: 773.38 g/mol
• Exact Mass: 772.30
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-[n+]5cn(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.[Cl-]
• InChI: InChI=1S/C52H41N4O.ClH/c1-52(2,3)38-30-31-53-50(32-38)56-46-25-11-10-22-44(46)45-29-28-41(34-49(45)56)57-40-21-14-20-39(33-40)54-35-55(48-27-13-12-26-47(48)54)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37;/h4-35H,1-3H3;1H/q+1;/p-1
• InChIKey: LGIUQYHWJGEGGV-UHFFFAOYSA-M
• XLogP: 9.83
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.38
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride (CID 138559336) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-[n+]5cn(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.[Cl-].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride?

The InChIKey is LGIUQYHWJGEGGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H41N4O.ClH/c1-52(2,3)38-30-31-53-50(32-38)56-46-25-11-10-22-44(46)45-29-28-41(34-49(45)56)57-40-21-14-20-39(33-40)54-35-55(48-27-13-12-26-47(48)54)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37;/h4-35H,1-3H3;1H/q+1;/p-1.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride has a molecular weight of 773.38 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride is sourced from PubChem (CID 138559336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).