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

C36H30N4O — CID 164788662

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole (PubChem CID 164788662) has the molecular formula C36H30N4O and a molecular weight of 534.66 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• PubChem CID: 164788662
• Molecular Formula: C36H30N4O
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.24
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6ccccc6)cc5)c4)cc32)c1
• InChI: InChI=1S/C36H30N4O/c1-36(2,3)26-18-19-37-35(22-26)40-33-15-8-7-14-31(33)32-17-16-30(24-34(32)40)41-29-13-9-12-28(23-29)39-21-20-38(25-39)27-10-5-4-6-11-27/h4-24H,1-3H3
• InChIKey: VDADRIROVTZVBA-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole (CID 164788662) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-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-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6ccccc6)cc5)c4)cc32)c1.

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

The InChIKey is VDADRIROVTZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O/c1-36(2,3)26-18-19-37-35(22-26)40-33-15-8-7-14-31(33)32-17-16-30(24-34(32)40)41-29-13-9-12-28(23-29)39-21-20-38(25-39)27-10-5-4-6-11-27/h4-24H,1-3H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole has a molecular weight of 534.66 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole is sourced from PubChem (CID 164788662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).