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

C20H14 — CID 58986459

IUPAC1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
SMILESCc1cccc(C#CC#CC#Cc2cccc(C)c2)c1
InChIInChI=1S/C20H14/c1-17-9-7-13-19(15-17)11-5-3-4-6-12-20-14-8-10-18(2)16-20/h7-10,13-16H,1-2H3
InChIKeyASFGEBBIQNVTOF-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.71
Rot. Bonds

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

1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene (PubChem CID 58986459) has the molecular formula C20H14 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
PubChem CID58986459
Molecular FormulaC20H14
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
SMILESCc1cccc(C#CC#CC#Cc2cccc(C)c2)c1
InChIInChI=1S/C20H14/c1-17-9-7-13-19(15-17)11-5-3-4-6-12-20-14-8-10-18(2)16-20/h7-10,13-16H,1-2H3
InChIKeyASFGEBBIQNVTOF-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'}

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Related Compounds

2-(3-methylphenyl)ethynamine
CID 139714953
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
CID 126974044
1-ethenyl-4-[2-(3-methylphenyl)ethynyl]benzene
CID 143254024
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
3-methyl-N-sulfidobenzonitrilium
CID 134891533
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene?
The IUPAC name of 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene (CID 58986459) is 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene.
What is the SMILES notation for 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene?
The canonical SMILES for 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene is Cc1cccc(C#CC#CC#Cc2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene?
The InChIKey is ASFGEBBIQNVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14/c1-17-9-7-13-19(15-17)11-5-3-4-6-12-20-14-8-10-18(2)16-20/h7-10,13-16H,1-2H3.
What are the key properties of 1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene?
1-methyl-3-[6-(3-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-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene is sourced from PubChem (CID 58986459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).