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

C55H55N5O — CID 171765646

About 2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 171765646) has the molecular formula C55H55N5O and a molecular weight of 806.10 g/mol. Its IUPAC name is 2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 171765646
• Molecular Formula: C55H55N5O
• Molecular Weight: 806.10 g/mol
• Exact Mass: 805.47
• IUPAC Name: 2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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)C)c1)C(C)(C)C
• InChI: InChI=1S/C55H55N5O/c1-53(2,3)32-37-25-38(33-54(4,5)6)27-42(26-37)58-36-59(50-18-14-13-17-49(50)58)43-30-45(35-56-34-43)61-44-20-21-46-47-28-40(39-15-11-10-12-16-39)19-22-48(47)60(51(46)31-44)52-29-41(23-24-57-52)55(7,8)9/h10-31,34-35H,32-33H2,1-9H3/i32D2,33D2
• InChIKey: ZUKHCHGWOJMMMQ-NIOGYDGLSA-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-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 171765646) is 2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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)C)c1)C(C)(C)C.

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

The InChIKey is ZUKHCHGWOJMMMQ-NIOGYDGLSA-N. The full InChI is InChI=1S/C55H55N5O/c1-53(2,3)32-37-25-38(33-54(4,5)6)27-42(26-37)58-36-59(50-18-14-13-17-49(50)58)43-30-45(35-56-34-43)61-44-20-21-46-47-28-40(39-15-11-10-12-16-39)19-22-48(47)60(51(46)31-44)52-29-41(23-24-57-52)55(7,8)9/h10-31,34-35H,32-33H2,1-9H3/i32D2,33D2.

What are the key properties of 2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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-2,2-dimethylpropyl)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 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-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)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 171765646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).