9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole

C31H29N4O+ — CID 154483088

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole (PubChem CID 154483088) has the molecular formula C31H29N4O+ and a molecular weight of 473.60 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
• PubChem CID: 154483088
• Molecular Formula: C31H29N4O+
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.23
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
• SMILES: C[n+]1ccn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C31H29N4O/c1-31(2,3)22-14-15-32-30(18-22)35-28-11-6-5-10-26(28)27-13-12-25(20-29(27)35)36-24-9-7-8-23(19-24)34-17-16-33(4)21-34/h5-21H,1-4H3/q+1
• InChIKey: VSISUOXFDKAWQY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-methylimidazol-3-ium-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole (CID 154483088) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole is C[n+]1ccn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1.

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

The InChIKey is VSISUOXFDKAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N4O/c1-31(2,3)22-14-15-32-30(18-22)35-28-11-6-5-10-26(28)27-13-12-25(20-29(27)35)36-24-9-7-8-23(19-24)34-17-16-33(4)21-34/h5-21H,1-4H3/q+1.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole has a molecular weight of 473.60 g/mol, XLogP of 6.88, 4 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-methylimidazol-3-ium-1-yl)phenoxy]carbazole is sourced from PubChem (CID 154483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).