1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene

C17H16 — CID 15317762

IUPAC1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H16/c1-13-4-6-16(7-5-13)8-9-17-11-14(2)10-15(3)12-17/h4-7,10-12H,1-3H3
InChIKeyQSEFKUHFCLDBKY-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.01
Rot. Bonds

About 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene

1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 15317762) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID15317762
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C17H16/c1-13-4-6-16(7-5-13)8-9-17-11-14(2)10-15(3)12-17/h4-7,10-12H,1-3H3
InChIKeyQSEFKUHFCLDBKY-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.01
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

ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum
CID 20609326
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene (CID 15317762) is 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is QSEFKUHFCLDBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-13-4-6-16(7-5-13)8-9-17-11-14(2)10-15(3)12-17/h4-7,10-12H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene?
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 220.31 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 15317762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).