2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol

C55H42O3 — CID 178165740

IUPAC2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(C(c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c1O
InChIInChI=1S/C55H42O3/c1-3-20-37(4-2)46-31-43(38-21-10-5-11-22-38)34-49(53(46)56)52(50-35-44(39-23-12-6-13-24-39)32-47(54(50)57)41-27-16-8-17-28-41)51-36-45(40-25-14-7-15-26-40)33-48(55(51)58)42-29-18-9-19-30-42/h3-36,52,56-58H,1-2H2/b37-20+
InChIKeyXFYNPCZDLLYLDL-HASSKWOGSA-N
MW750.94 g/mol
LogP14.07
Rot. Bonds11

About 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol

2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol (PubChem CID 178165740) has the molecular formula C55H42O3 and a molecular weight of 750.94 g/mol. Its IUPAC name is 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol.

Molecular Properties

Compound Name2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
PubChem CID178165740
Molecular FormulaC55H42O3
Molecular Weight750.94 g/mol
Exact Mass750.31
IUPAC Name2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(C(c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c1O
InChIInChI=1S/C55H42O3/c1-3-20-37(4-2)46-31-43(38-21-10-5-11-22-38)34-49(53(46)56)52(50-35-44(39-23-12-6-13-24-39)32-47(54(50)57)41-27-16-8-17-28-41)51-36-45(40-25-14-7-15-26-40)33-48(55(51)58)42-29-18-9-19-30-42/h3-36,52,56-58H,1-2H2/b37-20+
InChIKeyXFYNPCZDLLYLDL-HASSKWOGSA-N
XLogP14.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 514.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol?
The IUPAC name of 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol (CID 178165740) is 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol.
What is the SMILES notation for 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol?
The canonical SMILES for 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol is C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(C(c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2O)c1O.
What is the InChIKey of 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol?
The InChIKey is XFYNPCZDLLYLDL-HASSKWOGSA-N. The full InChI is InChI=1S/C55H42O3/c1-3-20-37(4-2)46-31-43(38-21-10-5-11-22-38)34-49(53(46)56)52(50-35-44(39-23-12-6-13-24-39)32-47(54(50)57)41-27-16-8-17-28-41)51-36-45(40-25-14-7-15-26-40)33-48(55(51)58)42-29-18-9-19-30-42/h3-36,52,56-58H,1-2H2/b37-20+.
What are the key properties of 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol?
2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol has a molecular weight of 750.94 g/mol, XLogP of 14.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol is sourced from PubChem (CID 178165740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).