2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride

C48H49ClN4O — CID 138559353

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

2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride (PubChem CID 138559353) has the molecular formula C48H49ClN4O and a molecular weight of 733.40 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride
• PubChem CID: 138559353
• Molecular Formula: C48H49ClN4O
• Molecular Weight: 733.40 g/mol
• Exact Mass: 732.36
• IUPAC Name: 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-[n+]2cn(-c3ccccc3C(C)(C)C)c3ccccc32)c1.[Cl-]
• InChI: InChI=1S/C48H49N4O.ClH/c1-46(2,3)32-24-25-49-45(28-32)52-40-18-12-10-16-37(40)38-23-22-35(30-44(38)52)53-36-27-33(47(4,5)6)26-34(29-36)50-31-51(43-21-15-14-20-42(43)50)41-19-13-11-17-39(41)48(7,8)9;/h10-31H,1-9H3;1H/q+1;/p-1
• InChIKey: YIUKANZLJLAOKB-UHFFFAOYSA-M
• XLogP: 9.09
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.40
LogP ≤ 5	9.09
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 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride?

The IUPAC name of 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride (CID 138559353) is 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride.

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

The canonical SMILES for 2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-[n+]2cn(-c3ccccc3C(C)(C)C)c3ccccc32)c1.[Cl-].

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

The InChIKey is YIUKANZLJLAOKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H49N4O.ClH/c1-46(2,3)32-24-25-49-45(28-32)52-40-18-12-10-16-37(40)38-23-22-35(30-44(38)52)53-36-27-33(47(4,5)6)26-34(29-36)50-31-51(43-21-15-14-20-42(43)50)41-19-13-11-17-39(41)48(7,8)9;/h10-31H,1-9H3;1H/q+1;/p-1.

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

2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride has a molecular weight of 733.40 g/mol, XLogP of 9.09, 5 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-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride is sourced from PubChem (CID 138559353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).