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

C59H63N5O — CID 171765710

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171765710) has the molecular formula C59H63N5O and a molecular weight of 862.21 g/mol. Its IUPAC name is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171765710
• Molecular Formula: C59H63N5O
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.53
• IUPAC Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• SMILES: [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccc(C(C)(C)C)cc32)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C59H63N5O/c1-56(2,3)36-39-28-40(37-57(4,5)6)30-45(29-39)62-38-63(51-23-19-43(32-53(51)62)58(7,8)9)54-35-47(25-27-60-54)65-46-20-21-48-49-31-42(41-16-14-13-15-17-41)18-22-50(49)64(52(48)34-46)55-33-44(24-26-61-55)59(10,11)12/h13-35H,36-37H2,1-12H3/i36D2,37D2
• InChIKey: HKKQOSVJWNFWNK-YBDXGLOESA-N
• XLogP: 14.83
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	14.83
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 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 171765710) is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

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

The canonical SMILES for 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccc(C(C)(C)C)cc32)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.

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

The InChIKey is HKKQOSVJWNFWNK-YBDXGLOESA-N. The full InChI is InChI=1S/C59H63N5O/c1-56(2,3)36-39-28-40(37-57(4,5)6)30-45(29-39)62-38-63(51-23-19-43(32-53(51)62)58(7,8)9)54-35-47(25-27-60-54)65-46-20-21-48-49-31-42(41-16-14-13-15-17-41)18-22-50(49)64(52(48)34-46)55-33-44(24-26-61-55)59(10,11)12/h13-35H,36-37H2,1-12H3/i36D2,37D2.

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 862.21 g/mol, XLogP of 14.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 171765710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).