2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol

C56H64O4 — CID 18538283

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.Oc1ccc(C2(c3ccc(O)c(-c4ccccc4)c3)CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C30H28O2.C26H36O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23;1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6/h1-2,4-7,10-17,20-21,31-32H,3,8-9,18-19H2;10-13,16-17,27-28H,7-9,14-15H2,1-6H3
InChIKeyOXLKPNJTCIBWSL-UHFFFAOYSA-N
MW801.12 g/mol
LogP14.62
Rot. Bonds6

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol (PubChem CID 18538283) has the molecular formula C56H64O4 and a molecular weight of 801.12 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol
PubChem CID18538283
Molecular FormulaC56H64O4
Molecular Weight801.12 g/mol
Exact Mass800.48
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.Oc1ccc(C2(c3ccc(O)c(-c4ccccc4)c3)CCCCC2)cc1-c1ccccc1
InChIInChI=1S/C30H28O2.C26H36O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23;1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6/h1-2,4-7,10-17,20-21,31-32H,3,8-9,18-19H2;10-13,16-17,27-28H,7-9,14-15H2,1-6H3
InChIKeyOXLKPNJTCIBWSL-UHFFFAOYSA-N
XLogP14.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.12
LogP ≤ 514.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol (CID 18538283) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol is CC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.Oc1ccc(C2(c3ccc(O)c(-c4ccccc4)c3)CCCCC2)cc1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol?
The InChIKey is OXLKPNJTCIBWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2.C26H36O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23;1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6/h1-2,4-7,10-17,20-21,31-32H,3,8-9,18-19H2;10-13,16-17,27-28H,7-9,14-15H2,1-6H3.
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol has a molecular weight of 801.12 g/mol, XLogP of 14.62, 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)cyclohexyl]phenol;4-[1-(4-hydroxy-3-phenylphenyl)cyclohexyl]-2-phenylphenol is sourced from PubChem (CID 18538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).