9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C57H50N4O — CID 171609925

About 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171609925) has the molecular formula C57H50N4O and a molecular weight of 811.08 g/mol. Its IUPAC name is 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171609925
• Molecular Formula: C57H50N4O
• Molecular Weight: 811.08 g/mol
• Exact Mass: 810.42
• IUPAC Name: 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]C([2H])(c1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](-c5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc54)c3)cc1n2-c1cc(C([2H])([2H])C(C)(C)C)ccn1)C(C)C
• InChI: InChI=1S/C57H50N4O/c1-39(2)32-40-26-29-51-50(33-40)49-28-27-46(36-54(49)61(51)55-34-41(30-31-58-55)37-57(3,4)5)62-45-21-14-20-44(35-45)59-38-60(53-25-13-12-24-52(53)59)56-47(42-16-8-6-9-17-42)22-15-23-48(56)43-18-10-7-11-19-43/h6-31,33-36,39H,32,37H2,1-5H3/i32D2,37D2
• InChIKey: MDYUMJKXPZFEFF-UIYAJRFNSA-N
• XLogP: 14.11
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.08
LogP ≤ 5	14.11
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 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171609925) is 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]C([2H])(c1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](-c5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc54)c3)cc1n2-c1cc(C([2H])([2H])C(C)(C)C)ccn1)C(C)C.

What is the InChIKey of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is MDYUMJKXPZFEFF-UIYAJRFNSA-N. The full InChI is InChI=1S/C57H50N4O/c1-39(2)32-40-26-29-51-50(33-40)49-28-27-46(36-54(49)61(51)55-34-41(30-31-58-55)37-57(3,4)5)62-45-21-14-20-44(35-45)59-38-60(53-25-13-12-24-52(53)59)56-47(42-16-8-6-9-17-42)22-15-23-48(56)43-18-10-7-11-19-43/h6-31,33-36,39H,32,37H2,1-5H3/i32D2,37D2.

What are the key properties of 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 811.08 g/mol, XLogP of 14.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(1,1-dideuterio-2-methylpropyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171609925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).