2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene

C35H34 — CID 158296087

IUPAC2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
SMILESCCc1ccc(C#Cc2ccc(C)cc2C)cc1.Cc1ccc(C#Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C18H18.C17H16/c1-4-16-6-8-17(9-7-16)10-12-18-11-5-14(2)13-15(18)3;1-13-4-7-16(8-5-13)9-11-17-10-6-14(2)12-15(17)3/h5-9,11,13H,4H2,1-3H3;4-8,10,12H,1-3H3
InChIKeyGLXQKTVSIJQCKX-UHFFFAOYSA-N
MW454.66 g/mol
LogP8.28
Rot. Bonds1

About 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene

2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene (PubChem CID 158296087) has the molecular formula C35H34 and a molecular weight of 454.66 g/mol. Its IUPAC name is 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
PubChem CID158296087
Molecular FormulaC35H34
Molecular Weight454.66 g/mol
Exact Mass454.27
IUPAC Name2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
SMILESCCc1ccc(C#Cc2ccc(C)cc2C)cc1.Cc1ccc(C#Cc2ccc(C)cc2C)cc1
InChIInChI=1S/C18H18.C17H16/c1-4-16-6-8-17(9-7-16)10-12-18-11-5-14(2)13-15(18)3;1-13-4-7-16(8-5-13)9-11-17-10-6-14(2)12-15(17)3/h5-9,11,13H,4H2,1-3H3;4-8,10,12H,1-3H3
InChIKeyGLXQKTVSIJQCKX-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene?
The IUPAC name of 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene (CID 158296087) is 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene.
What is the SMILES notation for 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene?
The canonical SMILES for 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene is CCc1ccc(C#Cc2ccc(C)cc2C)cc1.Cc1ccc(C#Cc2ccc(C)cc2C)cc1.
What is the InChIKey of 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene?
The InChIKey is GLXQKTVSIJQCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C17H16/c1-4-16-6-8-17(9-7-16)10-12-18-11-5-14(2)13-15(18)3;1-13-4-7-16(8-5-13)9-11-17-10-6-14(2)12-15(17)3/h5-9,11,13H,4H2,1-3H3;4-8,10,12H,1-3H3.
What are the key properties of 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene?
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene has a molecular weight of 454.66 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene is sourced from PubChem (CID 158296087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).