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

C26H28 — CID 21359770

IUPAC1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(C)cc(C#CC3CCC(C)CC3)cc2C)cc1
InChIInChI=1S/C26H28/c1-19-5-9-23(10-6-19)13-14-25-17-21(3)26(22(4)18-25)16-15-24-11-7-20(2)8-12-24/h7-8,11-12,17-19,23H,5-6,9-10H2,1-4H3
InChIKeyHNGWFAZSSOKURT-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.19
Rot. Bonds

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

1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 21359770) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID21359770
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(C)cc(C#CC3CCC(C)CC3)cc2C)cc1
InChIInChI=1S/C26H28/c1-19-5-9-23(10-6-19)13-14-25-17-21(3)26(22(4)18-25)16-15-24-11-7-20(2)8-12-24/h7-8,11-12,17-19,23H,5-6,9-10H2,1-4H3
InChIKeyHNGWFAZSSOKURT-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene (CID 21359770) is 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2c(C)cc(C#CC3CCC(C)CC3)cc2C)cc1.
What is the InChIKey of 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is HNGWFAZSSOKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28/c1-19-5-9-23(10-6-19)13-14-25-17-21(3)26(22(4)18-25)16-15-24-11-7-20(2)8-12-24/h7-8,11-12,17-19,23H,5-6,9-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene?
1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 340.51 g/mol, XLogP of 6.19, 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-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 21359770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).