1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene

C26H18 — CID 172908032

IUPAC1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene
SMILESC#Cc1cc(C=Cc2ccccc2)c(C#C)cc1C=Cc1ccccc1
InChIInChI=1S/C26H18/c1-3-23-19-26(18-16-22-13-9-6-10-14-22)24(4-2)20-25(23)17-15-21-11-7-5-8-12-21/h1-2,5-20H
InChIKeyAPUIBOZMCWHRGZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.99
Rot. Bonds4

About 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene

1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene (PubChem CID 172908032) has the molecular formula C26H18 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene.

Molecular Properties

Compound Name1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene
PubChem CID172908032
Molecular FormulaC26H18
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene
SMILESC#Cc1cc(C=Cc2ccccc2)c(C#C)cc1C=Cc1ccccc1
InChIInChI=1S/C26H18/c1-3-23-19-26(18-16-22-13-9-6-10-14-22)24(4-2)20-25(23)17-15-21-11-7-5-8-12-21/h1-2,5-20H
InChIKeyAPUIBOZMCWHRGZ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-[(E)-2-phenylethenyl]benzene
CID 12890898
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
CID 70567885
CID 70567885
CID 70569152
CID 70569152
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328
2-[2,5-bis(2-phenylethenyl)phenyl]-1,4-bis(2-phenylethenyl)benzene
CID 71373696
1-[(E)-2-phenylethenyl]-3-[3-[(E)-2-phenylethenyl]azulen-1-yl]azulene
CID 11167038
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
2-[(E)-2-phenylethenyl]azulene
CID 12674002
benzylidene-[2-(2-phenylethenyl)phenyl]borane
CID 69091271

Frequently Asked Questions

What is the IUPAC name of 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene?
The IUPAC name of 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene (CID 172908032) is 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene.
What is the SMILES notation for 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene?
The canonical SMILES for 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene is C#Cc1cc(C=Cc2ccccc2)c(C#C)cc1C=Cc1ccccc1.
What is the InChIKey of 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene?
The InChIKey is APUIBOZMCWHRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18/c1-3-23-19-26(18-16-22-13-9-6-10-14-22)24(4-2)20-25(23)17-15-21-11-7-5-8-12-21/h1-2,5-20H.
What are the key properties of 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene?
1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene has a molecular weight of 330.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene is sourced from PubChem (CID 172908032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).