9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole

C58H61N5O — CID 171765305

About 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole (PubChem CID 171765305) has the molecular formula C58H61N5O and a molecular weight of 846.17 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole
• PubChem CID: 171765305
• Molecular Formula: C58H61N5O
• Molecular Weight: 846.17 g/mol
• Exact Mass: 845.50
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole
• SMILES: [2H]C([2H])(c1ccc2c(c1)[n+](-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)[c-]n2-c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)ccn1)C(C)(C)C
• InChI: InChI=1S/C58H61N5O/c1-55(2,3)36-38-18-22-50-52(28-38)61(44-31-42(57(7,8)9)30-43(32-44)58(10,11)12)37-62(50)53-35-46(25-27-59-53)64-45-20-21-47-48-29-40(39-16-14-13-15-17-39)19-23-49(48)63(51(47)34-45)54-33-41(24-26-60-54)56(4,5)6/h13-35H,36H2,1-12H3/i36D2
• InChIKey: HTCDHHHDUFSWRB-YXXKQLJWSA-N
• XLogP: 14.53
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole (CID 171765305) is 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole is [2H]C([2H])(c1ccc2c(c1)[n+](-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)[c-]n2-c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)ccn1)C(C)(C)C.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole?

The InChIKey is HTCDHHHDUFSWRB-YXXKQLJWSA-N. The full InChI is InChI=1S/C58H61N5O/c1-55(2,3)36-38-18-22-50-52(28-38)61(44-31-42(57(7,8)9)30-43(32-44)58(10,11)12)37-62(50)53-35-46(25-27-59-53)64-45-20-21-47-48-29-40(39-16-14-13-15-17-39)19-23-49(48)63(51(47)34-45)54-33-41(24-26-60-54)56(4,5)6/h13-35H,36H2,1-12H3/i36D2.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole has a molecular weight of 846.17 g/mol, XLogP of 14.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-phenylcarbazole is sourced from PubChem (CID 171765305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).