2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene

C14H10 — CID 150731469

IUPAC2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
SMILESC(#C[13c]1cccc[13cH]1)[13c]1cccc[13cH]1
InChIInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H/i7+1,9+1,13+1,14+1
InChIKeyJRXXLCKWQFKACW-GNGMTCFNSA-N
MW182.20 g/mol
LogP3.09
Rot. Bonds

About 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene (PubChem CID 150731469) has the molecular formula C14H10 and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene.

Molecular Properties

Compound Name2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
PubChem CID150731469
Molecular FormulaC14H10
Molecular Weight182.20 g/mol
Exact Mass182.09
IUPAC Name2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
SMILESC(#C[13c]1cccc[13cH]1)[13c]1cccc[13cH]1
InChIInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H/i7+1,9+1,13+1,14+1
InChIKeyJRXXLCKWQFKACW-GNGMTCFNSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene 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

2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
carbanide;dioxorhenium;2-phenylethynylbenzene
CID 134981110
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
2-(2-phenylethynyl)azulene
CID 139039957
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933

Frequently Asked Questions

What is the IUPAC name of 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene?
The IUPAC name of 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene (CID 150731469) is 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene.
What is the SMILES notation for 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene?
The canonical SMILES for 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene is C(#C[13c]1cccc[13cH]1)[13c]1cccc[13cH]1.
What is the InChIKey of 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene?
The InChIKey is JRXXLCKWQFKACW-GNGMTCFNSA-N. The full InChI is InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H/i7+1,9+1,13+1,14+1.
What are the key properties of 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene?
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene has a molecular weight of 182.20 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene is sourced from PubChem (CID 150731469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).