3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol

C32H40O3 — CID 139930954

IUPAC3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol
SMILESCC(C)(C)c1cc(O)ccc1C1(c2ccc(O)cc2C(C)(C)C)CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C32H40O3/c1-30(2,3)28-19-24(34)11-13-26(28)32(27-14-12-25(35)20-29(27)31(4,5)6)17-15-22(16-18-32)21-7-9-23(33)10-8-21/h7-14,19-20,22,33-35H,15-18H2,1-6H3
InChIKeyZGYDCYONGAHFKV-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.04
Rot. Bonds3

About 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol

3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol (PubChem CID 139930954) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol.

Molecular Properties

Compound Name3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol
PubChem CID139930954
Molecular FormulaC32H40O3
Molecular Weight472.67 g/mol
Exact Mass472.30
IUPAC Name3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol
SMILESCC(C)(C)c1cc(O)ccc1C1(c2ccc(O)cc2C(C)(C)C)CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C32H40O3/c1-30(2,3)28-19-24(34)11-13-26(28)32(27-14-12-25(35)20-29(27)31(4,5)6)17-15-22(16-18-32)21-7-9-23(33)10-8-21/h7-14,19-20,22,33-35H,15-18H2,1-6H3
InChIKeyZGYDCYONGAHFKV-UHFFFAOYSA-N
XLogP8.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol?
The IUPAC name of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol (CID 139930954) is 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol.
What is the SMILES notation for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol?
The canonical SMILES for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol is CC(C)(C)c1cc(O)ccc1C1(c2ccc(O)cc2C(C)(C)C)CCC(c2ccc(O)cc2)CC1.
What is the InChIKey of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol?
The InChIKey is ZGYDCYONGAHFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O3/c1-30(2,3)28-19-24(34)11-13-26(28)32(27-14-12-25(35)20-29(27)31(4,5)6)17-15-22(16-18-32)21-7-9-23(33)10-8-21/h7-14,19-20,22,33-35H,15-18H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol?
3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol has a molecular weight of 472.67 g/mol, XLogP of 8.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)-4-(4-hydroxyphenyl)cyclohexyl]phenol is sourced from PubChem (CID 139930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).