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

C53H51N5O — CID 171765234

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

2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171765234) has the molecular formula C53H51N5O and a molecular weight of 778.05 g/mol. Its IUPAC name is 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171765234
• Molecular Formula: C53H51N5O
• Molecular Weight: 778.05 g/mol
• Exact Mass: 777.43
• IUPAC Name: 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• SMILES: [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C([2H])([2H])C(C)C)c1)C(C)C
• InChI: InChI=1S/C53H51N5O/c1-35(2)23-37-25-38(24-36(3)4)27-42(26-37)56-34-57(50-16-12-11-15-49(50)56)43-30-45(33-54-32-43)59-44-18-19-46-47-28-40(39-13-9-8-10-14-39)17-20-48(47)58(51(46)31-44)52-29-41(21-22-55-52)53(5,6)7/h8-22,25-33,35-36H,23-24H2,1-7H3/i23D2,24D2
• InChIKey: KMTOZDQKUNWFAY-VBUDNUALSA-N
• XLogP: 12.75
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.05
LogP ≤ 5	12.75
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-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 171765234) is 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

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

The canonical SMILES for 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C([2H])([2H])C(C)C)c1)C(C)C.

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

The InChIKey is KMTOZDQKUNWFAY-VBUDNUALSA-N. The full InChI is InChI=1S/C53H51N5O/c1-35(2)23-37-25-38(24-36(3)4)27-42(26-37)56-34-57(50-16-12-11-15-49(50)56)43-30-45(33-54-32-43)59-44-18-19-46-47-28-40(39-13-9-8-10-14-39)17-20-48(47)58(51(46)31-44)52-29-41(21-22-55-52)53(5,6)7/h8-22,25-33,35-36H,23-24H2,1-7H3/i23D2,24D2.

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

2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 778.05 g/mol, XLogP of 12.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 171765234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).