2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol

C35H40N3O2+ — CID 177268254

About 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol

2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol (PubChem CID 177268254) has the molecular formula C35H40N3O2+ and a molecular weight of 534.72 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol
• PubChem CID: 177268254
• Molecular Formula: C35H40N3O2+
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol
• SMILES: C[N+]1=C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)NC(c2cccc(Oc3ccccn3)c2)C1c1ccccc1
• InChI: InChI=1S/C35H39N3O2/c1-34(2,3)25-21-27(32(39)28(22-25)35(4,5)6)33-37-30(31(38(33)7)23-14-9-8-10-15-23)24-16-13-17-26(20-24)40-29-18-11-12-19-36-29/h8-22,30-31H,1-7H3,(H,37,39)/p+1
• InChIKey: YBHHPLWDTLGUDL-UHFFFAOYSA-O
• XLogP: 7.65
• TPSA: 57.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
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 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol (CID 177268254) is 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol is C[N+]1=C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)NC(c2cccc(Oc3ccccn3)c2)C1c1ccccc1.

What is the InChIKey of 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol?

The InChIKey is YBHHPLWDTLGUDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H39N3O2/c1-34(2,3)25-21-27(32(39)28(22-25)35(4,5)6)33-37-30(31(38(33)7)23-14-9-8-10-15-23)24-16-13-17-26(20-24)40-29-18-11-12-19-36-29/h8-22,30-31H,1-7H3,(H,37,39)/p+1.

What are the key properties of 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol?

2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol has a molecular weight of 534.72 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-methyl-4-phenyl-5-(3-pyridin-2-yloxyphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-yl]phenol is sourced from PubChem (CID 177268254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).