2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

C39H48O2 — CID 139528366

IUPAC2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(c2ccccc2)C(C)(C)C)c1O
InChIInChI=1S/C39H48O2/c1-36(2,3)33-25-30(24-32(35(33)41)34(37(4,5)6)26-15-12-11-13-16-26)39(9,10)29-18-14-17-28(23-29)38(7,8)27-19-21-31(40)22-20-27/h11-25,34,40-41H,1-10H3
InChIKeyVSOPCRFHTMULTJ-UHFFFAOYSA-N
MW548.81 g/mol
LogP10.23
Rot. Bonds6

About 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (PubChem CID 139528366) has the molecular formula C39H48O2 and a molecular weight of 548.81 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
PubChem CID139528366
Molecular FormulaC39H48O2
Molecular Weight548.81 g/mol
Exact Mass548.37
IUPAC Name2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCC(C)(C)c1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(c2ccccc2)C(C)(C)C)c1O
InChIInChI=1S/C39H48O2/c1-36(2,3)33-25-30(24-32(35(33)41)34(37(4,5)6)26-15-12-11-13-16-26)39(9,10)29-18-14-17-28(23-29)38(7,8)27-19-21-31(40)22-20-27/h11-25,34,40-41H,1-10H3
InChIKeyVSOPCRFHTMULTJ-UHFFFAOYSA-N
XLogP10.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The IUPAC name of 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (CID 139528366) is 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is CC(C)(C)c1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(c2ccccc2)C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The InChIKey is VSOPCRFHTMULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O2/c1-36(2,3)33-25-30(24-32(35(33)41)34(37(4,5)6)26-15-12-11-13-16-26)39(9,10)29-18-14-17-28(23-29)38(7,8)27-19-21-31(40)22-20-27/h11-25,34,40-41H,1-10H3.
What are the key properties of 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol has a molecular weight of 548.81 g/mol, XLogP of 10.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 139528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).