9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole

C37H32N4O2 — CID 166029298

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole (PubChem CID 166029298) has the molecular formula C37H32N4O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• PubChem CID: 166029298
• Molecular Formula: C37H32N4O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.25
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• SMILES: C[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(Oc2ccccc2)c1
• InChI: InChI=1S/C37H32N4O2/c1-37(2,3)26-19-20-38-35(21-26)41-33-16-9-8-15-31(33)32-18-17-30(23-34(32)41)42-29-14-10-11-27(22-29)40-25-39(4)24-36(40)43-28-12-6-5-7-13-28/h5-24H,1-4H3
• InChIKey: IDJKYIYOALBTTD-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 45.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	8.48
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-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole (CID 166029298) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole is C[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(Oc2ccccc2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The InChIKey is IDJKYIYOALBTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O2/c1-37(2,3)26-19-20-38-35(21-26)41-33-16-9-8-15-31(33)32-18-17-30(23-34(32)41)42-29-14-10-11-27(22-29)40-25-39(4)24-36(40)43-28-12-6-5-7-13-28/h5-24H,1-4H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole has a molecular weight of 564.69 g/mol, XLogP of 8.48, 6 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-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole is sourced from PubChem (CID 166029298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).