3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol

C48H30O3 — CID 118967630

IUPAC3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5cccc(O)c5)cc4)cc(-c4ccc(C#Cc5cccc(O)c5)cc4)c3)cc2)c1
InChIInChI=1S/C48H30O3/c49-46-7-1-4-37(28-46)13-10-34-16-22-40(23-17-34)43-31-44(41-24-18-35(19-25-41)11-14-38-5-2-8-47(50)29-38)33-45(32-43)42-26-20-36(21-27-42)12-15-39-6-3-9-48(51)30-39/h1-9,16-33,49-51H
InChIKeyCLTCBHKYHBCMMB-UHFFFAOYSA-N
MW654.77 g/mol
LogP10.00
Rot. Bonds3

About 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol

3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol (PubChem CID 118967630) has the molecular formula C48H30O3 and a molecular weight of 654.77 g/mol. Its IUPAC name is 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol.

Molecular Properties

Compound Name3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
PubChem CID118967630
Molecular FormulaC48H30O3
Molecular Weight654.77 g/mol
Exact Mass654.22
IUPAC Name3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5cccc(O)c5)cc4)cc(-c4ccc(C#Cc5cccc(O)c5)cc4)c3)cc2)c1
InChIInChI=1S/C48H30O3/c49-46-7-1-4-37(28-46)13-10-34-16-22-40(23-17-34)43-31-44(41-24-18-35(19-25-41)11-14-38-5-2-8-47(50)29-38)33-45(32-43)42-26-20-36(21-27-42)12-15-39-6-3-9-48(51)30-39/h1-9,16-33,49-51H
InChIKeyCLTCBHKYHBCMMB-UHFFFAOYSA-N
XLogP10.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol?
The IUPAC name of 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol (CID 118967630) is 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol.
What is the SMILES notation for 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol?
The canonical SMILES for 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol is Oc1cccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5cccc(O)c5)cc4)cc(-c4ccc(C#Cc5cccc(O)c5)cc4)c3)cc2)c1.
What is the InChIKey of 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol?
The InChIKey is CLTCBHKYHBCMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O3/c49-46-7-1-4-37(28-46)13-10-34-16-22-40(23-17-34)43-31-44(41-24-18-35(19-25-41)11-14-38-5-2-8-47(50)29-38)33-45(32-43)42-26-20-36(21-27-42)12-15-39-6-3-9-48(51)30-39/h1-9,16-33,49-51H.
What are the key properties of 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol?
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol has a molecular weight of 654.77 g/mol, XLogP of 10.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol is sourced from PubChem (CID 118967630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).