9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride

C54H53ClN4O — CID 138559328

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride (PubChem CID 138559328) has the molecular formula C54H53ClN4O and a molecular weight of 809.50 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
• PubChem CID: 138559328
• Molecular Formula: C54H53ClN4O
• Molecular Weight: 809.50 g/mol
• Exact Mass: 808.39
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
• SMILES: Cc1cccc(C)c1-[n+]1cn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(C(C)C)cccc3C(C)C)c2)c2ccccc21.[Cl-]
• InChI: InChI=1S/C54H53N4O.ClH/c1-34(2)43-19-15-20-44(35(3)4)52(43)38-28-40(56-33-57(49-23-13-12-22-48(49)56)53-36(5)16-14-17-37(53)6)31-42(29-38)59-41-24-25-46-45-18-10-11-21-47(45)58(50(46)32-41)51-30-39(26-27-55-51)54(7,8)9;/h10-35H,1-9H3;1H/q+1;/p-1
• InChIKey: QSJCDRUGFKYGIY-UHFFFAOYSA-M
• XLogP: 11.02
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.50
LogP ≤ 5	11.02
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-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride (CID 138559328) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride is Cc1cccc(C)c1-[n+]1cn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(C(C)C)cccc3C(C)C)c2)c2ccccc21.[Cl-].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride?

The InChIKey is QSJCDRUGFKYGIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H53N4O.ClH/c1-34(2)43-19-15-20-44(35(3)4)52(43)38-28-40(56-33-57(49-23-13-12-22-48(49)56)53-36(5)16-14-17-37(53)6)31-42(29-38)59-41-24-25-46-45-18-10-11-21-47(45)58(50(46)32-41)51-30-39(26-27-55-51)54(7,8)9;/h10-35H,1-9H3;1H/q+1;/p-1.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride has a molecular weight of 809.50 g/mol, XLogP of 11.02, 8 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-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride is sourced from PubChem (CID 138559328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).