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

C49H43N5O — CID 171765617

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

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole (PubChem CID 171765617) has the molecular formula C49H43N5O and a molecular weight of 719.93 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole
• PubChem CID: 171765617
• Molecular Formula: C49H43N5O
• Molecular Weight: 719.93 g/mol
• Exact Mass: 719.36
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole
• SMILES: [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1)C(C)C
• InChI: InChI=1S/C49H43N5O/c1-33(2)24-34-12-11-15-38(25-34)52-32-53(46-17-10-9-16-45(46)52)39-28-41(31-50-30-39)55-40-19-20-42-43-26-36(35-13-7-6-8-14-35)18-21-44(43)54(47(42)29-40)48-27-37(22-23-51-48)49(3,4)5/h6-23,25-31,33H,24H2,1-5H3/i24D2
• InChIKey: DUORBZSQTNRRBA-XRAPWQDJSA-N
• XLogP: 11.55
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.93
LogP ≤ 5	11.55
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 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole (CID 171765617) is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole is [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cncc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1)C(C)C.

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

The InChIKey is DUORBZSQTNRRBA-XRAPWQDJSA-N. The full InChI is InChI=1S/C49H43N5O/c1-33(2)24-34-12-11-15-38(25-34)52-32-53(46-17-10-9-16-45(46)52)39-28-41(31-50-30-39)55-40-19-20-42-43-26-36(35-13-7-6-8-14-35)18-21-44(43)54(47(42)29-40)48-27-37(22-23-51-48)49(3,4)5/h6-23,25-31,33H,24H2,1-5H3/i24D2.

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

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole has a molecular weight of 719.93 g/mol, XLogP of 11.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-6-phenylcarbazole is sourced from PubChem (CID 171765617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).