9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole

C39H37N5O — CID 171765312

About 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole (PubChem CID 171765312) has the molecular formula C39H37N5O and a molecular weight of 593.77 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole
• PubChem CID: 171765312
• Molecular Formula: C39H37N5O
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.31
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole
• SMILES: [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)cc2)c1)C(C)C
• InChI: InChI=1S/C39H37N5O/c1-27(2)21-28-9-8-10-30(22-28)42-19-20-43(26-42)37-25-32(16-18-40-37)45-31-13-14-34-33-11-6-7-12-35(33)44(36(34)24-31)38-23-29(15-17-41-38)39(3,4)5/h6-20,22-25,27H,21H2,1-5H3/i21D2
• InChIKey: SRNAMSFUJXEIMC-GQZVJHRESA-N
• XLogP: 8.73
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	8.73
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-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole (CID 171765312) is 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole is [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)cc2)c1)C(C)C.

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

The InChIKey is SRNAMSFUJXEIMC-GQZVJHRESA-N. The full InChI is InChI=1S/C39H37N5O/c1-27(2)21-28-9-8-10-30(22-28)42-19-20-43(26-42)37-25-32(16-18-40-37)45-31-13-14-34-33-11-6-7-12-35(33)44(36(34)24-31)38-23-29(15-17-41-38)39(3,4)5/h6-20,22-25,27H,21H2,1-5H3/i21D2.

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

9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole has a molecular weight of 593.77 g/mol, XLogP of 8.73, 7 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-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole is sourced from PubChem (CID 171765312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).