1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene

C22H16 — CID 90988125

IUPAC1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene
SMILESC(#Cc1ccccc1C#Cc1ccccc1)C1=CCC=CC1
InChIInChI=1S/C22H16/c1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20/h1-5,7-10,12-14H,6,11H2
InChIKeyFHMNMWKBZCGNQR-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.71
Rot. Bonds

About 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene

1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene (PubChem CID 90988125) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene
PubChem CID90988125
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene
SMILESC(#Cc1ccccc1C#Cc1ccccc1)C1=CCC=CC1
InChIInChI=1S/C22H16/c1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20/h1-5,7-10,12-14H,6,11H2
InChIKeyFHMNMWKBZCGNQR-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-phenylbenzene
CID 102382903
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
3-(2-phenylethynyl)-2H-thiete 1,1-dioxide
CID 177414900
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene (CID 90988125) is 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene is C(#Cc1ccccc1C#Cc1ccccc1)C1=CCC=CC1.
What is the InChIKey of 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene?
The InChIKey is FHMNMWKBZCGNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20/h1-5,7-10,12-14H,6,11H2.
What are the key properties of 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene?
1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene has a molecular weight of 280.37 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,4-dien-1-ylethynyl)-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 90988125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).