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

C53H51N5O — CID 171765522

About 2-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171765522) has the molecular formula C53H51N5O and a molecular weight of 778.05 g/mol. Its IUPAC name is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171765522
• Molecular Formula: C53H51N5O
• Molecular Weight: 778.05 g/mol
• Exact Mass: 777.43
• IUPAC Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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)c3ccccc32)cc(C([2H])([2H])C(C)C)c1)C(C)C
• InChI: InChI=1S/C53H51N5O/c1-35(2)25-37-27-38(26-36(3)4)29-42(28-37)56-34-57(49-16-12-11-15-48(49)56)51-33-44(22-24-54-51)59-43-18-19-45-46-30-40(39-13-9-8-10-14-39)17-20-47(46)58(50(45)32-43)52-31-41(21-23-55-52)53(5,6)7/h8-24,27-33,35-36H,25-26H2,1-7H3/i25D2,26D2
• InChIKey: JDZMNWJAECWDGG-PUBHLCRSSA-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-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 171765522) is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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-methylpropyl)phenyl]-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-methylpropyl)phenyl]-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)c3ccccc32)cc(C([2H])([2H])C(C)C)c1)C(C)C.

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

The InChIKey is JDZMNWJAECWDGG-PUBHLCRSSA-N. The full InChI is InChI=1S/C53H51N5O/c1-35(2)25-37-27-38(26-36(3)4)29-42(28-37)56-34-57(49-16-12-11-15-48(49)56)51-33-44(22-24-54-51)59-43-18-19-45-46-30-40(39-13-9-8-10-14-39)17-20-47(46)58(50(45)32-43)52-31-41(21-23-55-52)53(5,6)7/h8-24,27-33,35-36H,25-26H2,1-7H3/i25D2,26D2.

What are the key properties of 2-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-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-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-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-[[2-[3-[3,5-bis(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 171765522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).