2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol

C53H62O4 — CID 87929555

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol (PubChem CID 87929555) has the molecular formula C53H62O4 and a molecular weight of 763.08 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol
• PubChem CID: 87929555
• Molecular Formula: C53H62O4
• Molecular Weight: 763.08 g/mol
• Exact Mass: 762.46
• IUPAC Name: 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol
• SMILES: CC(C)(C)c1cc(C(C)(c2ccccc2)c2ccc(O)c(C(C)(C)C)c2)ccc1O.Cc1cc(O)c(C)c(C)c1C(c1ccccc1)c1c(C)cc(O)c(C)c1C
• InChI: InChI=1S/C28H34O2.C25H28O2/c1-26(2,3)22-17-20(13-15-24(22)29)28(7,19-11-9-8-10-12-19)21-14-16-25(30)23(18-21)27(4,5)6;1-14-12-21(26)16(3)18(5)23(14)25(20-10-8-7-9-11-20)24-15(2)13-22(27)17(4)19(24)6/h8-18,29-30H,1-7H3;7-13,25-27H,1-6H3
• InChIKey: JEYWRHLSCKKPLH-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.08
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol?

The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol (CID 87929555) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol.

What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol?

The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol is CC(C)(C)c1cc(C(C)(c2ccccc2)c2ccc(O)c(C(C)(C)C)c2)ccc1O.Cc1cc(O)c(C)c(C)c1C(c1ccccc1)c1c(C)cc(O)c(C)c1C.

What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol?

The InChIKey is JEYWRHLSCKKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2.C25H28O2/c1-26(2,3)22-17-20(13-15-24(22)29)28(7,19-11-9-8-10-12-19)21-14-16-25(30)23(18-21)27(4,5)6;1-14-12-21(26)16(3)18(5)23(14)25(20-10-8-7-9-11-20)24-15(2)13-22(27)17(4)19(24)6/h8-18,29-30H,1-7H3;7-13,25-27H,1-6H3.

What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol?

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol has a molecular weight of 763.08 g/mol, XLogP of 13.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-phenylethyl]phenol;4-[(4-hydroxy-2,3,6-trimethylphenyl)-phenylmethyl]-2,3,5-trimethylphenol is sourced from PubChem (CID 87929555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).