1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene

C20H14 — CID 58986470

IUPAC1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
SMILESCc1ccc(C#CC#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H14/c1-17-9-13-19(14-10-17)7-5-3-4-6-8-20-15-11-18(2)12-16-20/h9-16H,1-2H3
InChIKeyDIVXCPITOXORKB-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.71
Rot. Bonds

About 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene

1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene (PubChem CID 58986470) has the molecular formula C20H14 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
PubChem CID58986470
Molecular FormulaC20H14
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
SMILESCc1ccc(C#CC#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H14/c1-17-9-13-19(14-10-17)7-5-3-4-6-8-20-15-11-18(2)12-16-20/h9-16H,1-2H3
InChIKeyDIVXCPITOXORKB-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]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-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
2-(4-methylphenyl)ethyneselenolate
CID 12921639
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
trimethyl-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]silane
CID 66777028
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
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
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-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene?
The IUPAC name of 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene (CID 58986470) is 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene.
What is the SMILES notation for 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene?
The canonical SMILES for 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene is Cc1ccc(C#CC#CC#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene?
The InChIKey is DIVXCPITOXORKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14/c1-17-9-13-19(14-10-17)7-5-3-4-6-8-20-15-11-18(2)12-16-20/h9-16H,1-2H3.
What are the key properties of 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene?
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene has a molecular weight of 254.33 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene is sourced from PubChem (CID 58986470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).