1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene

C18H14 — CID 11138964

IUPAC1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
SMILESC#Cc1ccccc1C#Cc1cc(C)cc(C)c1
InChIInChI=1S/C18H14/c1-4-17-7-5-6-8-18(17)10-9-16-12-14(2)11-15(3)13-16/h1,5-8,11-13H,2-3H3
InChIKeyKWNMWEUHKBBUBV-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.68
Rot. Bonds

About 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene

1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene (PubChem CID 11138964) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
PubChem CID11138964
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Name1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
SMILESC#Cc1ccccc1C#Cc1cc(C)cc(C)c1
InChIInChI=1S/C18H14/c1-4-17-7-5-6-8-18(17)10-9-16-12-14(2)11-15(3)13-16/h1,5-8,11-13H,2-3H3
InChIKeyKWNMWEUHKBBUBV-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene 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

1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-chloro-5-[2-(2-ethynylphenyl)ethynyl]pyridine
CID 10857502
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
CID 132546495
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
1,3-diethynyl-5-methylbenzene
CID 45079326
2-[2-(3-ethynyl-5-fluorophenyl)ethynyl]benzonitrile
CID 58001872
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
ethane;1-ethynyl-2-methylbenzene
CID 142087520

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene (CID 11138964) is 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene is C#Cc1ccccc1C#Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene?
The InChIKey is KWNMWEUHKBBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14/c1-4-17-7-5-6-8-18(17)10-9-16-12-14(2)11-15(3)13-16/h1,5-8,11-13H,2-3H3.
What are the key properties of 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene?
1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene has a molecular weight of 230.31 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene is sourced from PubChem (CID 11138964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).