4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine

C₃₇H₃₂N₃O+ — CID 155614502

About 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine

4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (PubChem CID 155614502) has the molecular formula C₃₇H₃₂N₃O+ and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
• PubChem CID: 155614502
• Molecular Formula: C₃₇H₃₂N₃O+
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
• SMILES: CC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-[n+]4cc[nH]c4)c3)c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C37H31N3O/c1-36(2,3)27-23-34(39-35(24-27)41-29-14-5-4-6-15-29)37(26-12-11-13-28(22-26)40-21-20-38-25-40)32-18-9-7-16-30(32)31-17-8-10-19-33(31)37/h4-25H,1-3H3/p+1
• InChIKey: RBXSDMNJAIKEBL-UHFFFAOYSA-O
• XLogP: 8.14
• TPSA: 41.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?

The IUPAC name of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (CID 155614502) is 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.

What is the SMILES notation for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?

The canonical SMILES for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is CC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-[n+]4cc[nH]c4)c3)c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?

The InChIKey is RBXSDMNJAIKEBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H31N3O/c1-36(2,3)27-23-34(39-35(24-27)41-29-14-5-4-6-15-29)37(26-12-11-13-28(22-26)40-21-20-38-25-40)32-18-9-7-16-30(32)31-17-8-10-19-33(31)37/h4-25H,1-3H3/p+1.

What are the key properties of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?

4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine has a molecular weight of 534.68 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is sourced from PubChem (CID 155614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155614502 — identifiers, structure, computed properties (public domain)

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