2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol

C38H22O6 — CID 58785377

IUPAC2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol
SMILESOc1ccc(O)c(C#Cc2cccc(C#Cc3cc(O)cc(C#Cc4cccc(C#Cc5cc(O)ccc5O)c4)c3O)c2)c1
InChIInChI=1S/C38H22O6/c39-33-15-17-36(42)29(21-33)11-7-25-3-1-5-27(19-25)9-13-31-23-35(41)24-32(38(31)44)14-10-28-6-2-4-26(20-28)8-12-30-22-34(40)16-18-37(30)43/h1-6,15-24,39-44H
InChIKeyXUWSUYGXPIROCA-UHFFFAOYSA-N
MW574.59 g/mol
LogP5.52
Rot. Bonds

About 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol

2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol (PubChem CID 58785377) has the molecular formula C38H22O6 and a molecular weight of 574.59 g/mol. Its IUPAC name is 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol
PubChem CID58785377
Molecular FormulaC38H22O6
Molecular Weight574.59 g/mol
Exact Mass574.14
IUPAC Name2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol
SMILESOc1ccc(O)c(C#Cc2cccc(C#Cc3cc(O)cc(C#Cc4cccc(C#Cc5cc(O)ccc5O)c4)c3O)c2)c1
InChIInChI=1S/C38H22O6/c39-33-15-17-36(42)29(21-33)11-7-25-3-1-5-27(19-25)9-13-31-23-35(41)24-32(38(31)44)14-10-28-6-2-4-26(20-28)8-12-30-22-34(40)16-18-37(30)43/h1-6,15-24,39-44H
InChIKeyXUWSUYGXPIROCA-UHFFFAOYSA-N
XLogP5.52
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol
CID 58785375
4-ethynyl-2-[2-[4-hydroxy-3-(2-phenylethynyl)phenyl]ethynyl]phenol
CID 59887147
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
6-[2-(4-methoxyphenyl)ethynyl]benzene-1,2,4-triol
CID 170173092
2-[(3S)-3,4-dihydroxybut-1-ynyl]benzene-1,4-diol
CID 162867718
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
CID 118967630
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
3-(2-perylen-3-ylethynyl)phenol
CID 177060021
2-[2-(2-hydroxyphenyl)ethynyl]phenol
CID 10560378
2,4-dichloro-6-(2-phenylethynyl)phenol
CID 11499915
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol?
The IUPAC name of 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol (CID 58785377) is 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol.
What is the SMILES notation for 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol?
The canonical SMILES for 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol is Oc1ccc(O)c(C#Cc2cccc(C#Cc3cc(O)cc(C#Cc4cccc(C#Cc5cc(O)ccc5O)c4)c3O)c2)c1.
What is the InChIKey of 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol?
The InChIKey is XUWSUYGXPIROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O6/c39-33-15-17-36(42)29(21-33)11-7-25-3-1-5-27(19-25)9-13-31-23-35(41)24-32(38(31)44)14-10-28-6-2-4-26(20-28)8-12-30-22-34(40)16-18-37(30)43/h1-6,15-24,39-44H.
What are the key properties of 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol?
2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol has a molecular weight of 574.59 g/mol, XLogP of 5.52, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol is sourced from PubChem (CID 58785377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).