4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol

C44H30O2 — CID 130211166

IUPAC4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
SMILESOc1ccc(Cc2cc(C#Cc3ccc(C#Cc4ccccc4)cc3)c(Cc3ccc(O)cc3)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C44H30O2/c45-43-25-19-37(20-26-43)29-41-32-40(24-18-36-15-13-35(14-16-36)12-11-33-7-3-1-4-8-33)42(30-38-21-27-44(46)28-22-38)31-39(41)23-17-34-9-5-2-6-10-34/h1-10,13-16,19-22,25-28,31-32,45-46H,29-30H2
InChIKeyCFWCTVZRRDGVSB-UHFFFAOYSA-N
MW590.72 g/mol
LogP8.48
Rot. Bonds4

About 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol

4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol (PubChem CID 130211166) has the molecular formula C44H30O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
PubChem CID130211166
Molecular FormulaC44H30O2
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
SMILESOc1ccc(Cc2cc(C#Cc3ccc(C#Cc4ccccc4)cc3)c(Cc3ccc(O)cc3)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C44H30O2/c45-43-25-19-37(20-26-43)29-41-32-40(24-18-36-15-13-35(14-16-36)12-11-33-7-3-1-4-8-33)42(30-38-21-27-44(46)28-22-38)31-39(41)23-17-34-9-5-2-6-10-34/h1-10,13-16,19-22,25-28,31-32,45-46H,29-30H2
InChIKeyCFWCTVZRRDGVSB-UHFFFAOYSA-N
XLogP8.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol 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 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol?
The IUPAC name of 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol (CID 130211166) is 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol.
What is the SMILES notation for 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol?
The canonical SMILES for 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol is Oc1ccc(Cc2cc(C#Cc3ccc(C#Cc4ccccc4)cc3)c(Cc3ccc(O)cc3)cc2C#Cc2ccccc2)cc1.
What is the InChIKey of 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol?
The InChIKey is CFWCTVZRRDGVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2/c45-43-25-19-37(20-26-43)29-41-32-40(24-18-36-15-13-35(14-16-36)12-11-33-7-3-1-4-8-33)42(30-38-21-27-44(46)28-22-38)31-39(41)23-17-34-9-5-2-6-10-34/h1-10,13-16,19-22,25-28,31-32,45-46H,29-30H2.
What are the key properties of 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol?
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol has a molecular weight of 590.72 g/mol, XLogP of 8.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol is sourced from PubChem (CID 130211166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).