1-ethynyl-2-[(E)-2-phenylethenyl]benzene

C16H12 — CID 12890898

IUPAC1-ethynyl-2-[(E)-2-phenylethenyl]benzene
SMILESC#Cc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C16H12/c1-2-15-10-6-7-11-16(15)13-12-14-8-4-3-5-9-14/h1,3-13H/b13-12+
InChIKeyLFUHWSLXKQNJQC-OUKQBFOZSA-N
MW204.27 g/mol
LogP3.84
Rot. Bonds2

About 1-ethynyl-2-[(E)-2-phenylethenyl]benzene

1-ethynyl-2-[(E)-2-phenylethenyl]benzene (PubChem CID 12890898) has the molecular formula C16H12 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-ethynyl-2-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-ethynyl-2-[(E)-2-phenylethenyl]benzene
PubChem CID12890898
Molecular FormulaC16H12
Molecular Weight204.27 g/mol
Exact Mass204.09
IUPAC Name1-ethynyl-2-[(E)-2-phenylethenyl]benzene
SMILESC#Cc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C16H12/c1-2-15-10-6-7-11-16(15)13-12-14-8-4-3-5-9-14/h1,3-13H/b13-12+
InChIKeyLFUHWSLXKQNJQC-OUKQBFOZSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.84
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'}

Analyze 1-ethynyl-2-[(E)-2-phenylethenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene
CID 172908032
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole
CID 141222966
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
2-[(E)-2-phenylethenyl]phenolate
CID 23105470
2-ethynylbenzaldehyde;toluene
CID 174766357
benzylidene-[2-(2-phenylethenyl)phenyl]borane
CID 69091271
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-ethynyl-2-[(E)-2-phenylethenyl]benzene (CID 12890898) is 1-ethynyl-2-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-ethynyl-2-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-ethynyl-2-[(E)-2-phenylethenyl]benzene is C#Cc1ccccc1/C=C/c1ccccc1.
What is the InChIKey of 1-ethynyl-2-[(E)-2-phenylethenyl]benzene?
The InChIKey is LFUHWSLXKQNJQC-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H12/c1-2-15-10-6-7-11-16(15)13-12-14-8-4-3-5-9-14/h1,3-13H/b13-12+.
What are the key properties of 1-ethynyl-2-[(E)-2-phenylethenyl]benzene?
1-ethynyl-2-[(E)-2-phenylethenyl]benzene has a molecular weight of 204.27 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 12890898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).