4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol

C48H50O4 — CID 135160125

IUPAC4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol
SMILESCC(C)c1cc(C(C)(CCC(C)(c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(C(C)C)c2)ccc1O
InChIInChI=1S/C48H50O4/c1-31(2)39-27-35(17-21-43(39)49)47(5,36-18-22-44(50)40(28-36)32(3)4)25-26-48(6,37-19-23-45(51)41(29-37)33-13-9-7-10-14-33)38-20-24-46(52)42(30-38)34-15-11-8-12-16-34/h7-24,27-32,49-52H,25-26H2,1-6H3
InChIKeyGQXUGWFJKBPXFI-UHFFFAOYSA-N
MW690.92 g/mol
LogP12.18
Rot. Bonds11

About 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol

4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol (PubChem CID 135160125) has the molecular formula C48H50O4 and a molecular weight of 690.92 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol
PubChem CID135160125
Molecular FormulaC48H50O4
Molecular Weight690.92 g/mol
Exact Mass690.37
IUPAC Name4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol
SMILESCC(C)c1cc(C(C)(CCC(C)(c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(C(C)C)c2)ccc1O
InChIInChI=1S/C48H50O4/c1-31(2)39-27-35(17-21-43(39)49)47(5,36-18-22-44(50)40(28-36)32(3)4)25-26-48(6,37-19-23-45(51)41(29-37)33-13-9-7-10-14-33)38-20-24-46(52)42(30-38)34-15-11-8-12-16-34/h7-24,27-32,49-52H,25-26H2,1-6H3
InChIKeyGQXUGWFJKBPXFI-UHFFFAOYSA-N
XLogP12.18
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol?
The IUPAC name of 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol (CID 135160125) is 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol.
What is the SMILES notation for 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol?
The canonical SMILES for 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol is CC(C)c1cc(C(C)(CCC(C)(c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(-c3ccccc3)c2)c2ccc(O)c(C(C)C)c2)ccc1O.
What is the InChIKey of 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol?
The InChIKey is GQXUGWFJKBPXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O4/c1-31(2)39-27-35(17-21-43(39)49)47(5,36-18-22-44(50)40(28-36)32(3)4)25-26-48(6,37-19-23-45(51)41(29-37)33-13-9-7-10-14-33)38-20-24-46(52)42(30-38)34-15-11-8-12-16-34/h7-24,27-32,49-52H,25-26H2,1-6H3.
What are the key properties of 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol?
4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol has a molecular weight of 690.92 g/mol, XLogP of 12.18, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol is sourced from PubChem (CID 135160125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).