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

C55H55N5O — CID 171765731

About 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171765731) has the molecular formula C55H55N5O and a molecular weight of 806.10 g/mol. Its IUPAC name is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171765731
• Molecular Formula: C55H55N5O
• Molecular Weight: 806.10 g/mol
• Exact Mass: 805.47
• IUPAC Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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)C)c1)C(C)(C)C
• InChI: InChI=1S/C55H55N5O/c1-53(2,3)34-37-27-38(35-54(4,5)6)29-42(28-37)58-36-59(49-18-14-13-17-48(49)58)51-33-44(24-26-56-51)61-43-20-21-45-46-30-40(39-15-11-10-12-16-39)19-22-47(46)60(50(45)32-43)52-31-41(23-25-57-52)55(7,8)9/h10-33H,34-35H2,1-9H3/i34D2,35D2
• InChIKey: KETKZJJVEAYZIP-ZSSMWNFKSA-N
• XLogP: 13.53
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.10
LogP ≤ 5	13.53
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 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 171765731) is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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)C)c1)C(C)(C)C.

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

The InChIKey is KETKZJJVEAYZIP-ZSSMWNFKSA-N. The full InChI is InChI=1S/C55H55N5O/c1-53(2,3)34-37-27-38(35-54(4,5)6)29-42(28-37)58-36-59(49-18-14-13-17-48(49)58)51-33-44(24-26-56-51)61-43-20-21-45-46-30-40(39-15-11-10-12-16-39)19-22-47(46)60(50(45)32-43)52-31-41(23-25-57-52)55(7,8)9/h10-33H,34-35H2,1-9H3/i34D2,35D2.

What are the key properties of 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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 806.10 g/mol, XLogP of 13.53, 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]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 171765731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).