2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol

C30H18O — CID 70920828

IUPAC2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol
SMILESOC#Cc1cc(C#Cc2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C30H18O/c31-21-20-28-22-29(19-17-25-12-6-2-7-13-25)30(26-14-8-3-9-15-26)23-27(28)18-16-24-10-4-1-5-11-24/h1-15,22-23,31H
InChIKeyMIEMMRHJTQTOSM-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.83
Rot. Bonds1

About 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol

2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol (PubChem CID 70920828) has the molecular formula C30H18O and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol.

Molecular Properties

Compound Name2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol
PubChem CID70920828
Molecular FormulaC30H18O
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol
SMILESOC#Cc1cc(C#Cc2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C30H18O/c31-21-20-28-22-29(19-17-25-12-6-2-7-13-25)30(26-14-8-3-9-15-26)23-27(28)18-16-24-10-4-1-5-11-24/h1-15,22-23,31H
InChIKeyMIEMMRHJTQTOSM-UHFFFAOYSA-N
XLogP5.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol?
The IUPAC name of 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol (CID 70920828) is 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol.
What is the SMILES notation for 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol?
The canonical SMILES for 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol is OC#Cc1cc(C#Cc2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1.
What is the InChIKey of 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol?
The InChIKey is MIEMMRHJTQTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O/c31-21-20-28-22-29(19-17-25-12-6-2-7-13-25)30(26-14-8-3-9-15-26)23-27(28)18-16-24-10-4-1-5-11-24/h1-15,22-23,31H.
What are the key properties of 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol?
2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol has a molecular weight of 394.47 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-2,5-bis(2-phenylethynyl)phenyl]ethynol is sourced from PubChem (CID 70920828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).