ethane;1-methyl-4-(2-phenylethynyl)benzene

C17H18 — CID 91544809

IUPACethane;1-methyl-4-(2-phenylethynyl)benzene
SMILESCC.Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H12.C2H6/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-2/h2-10H,1H3;1-2H3
InChIKeyMNUKYLVNAAVSBL-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.42
Rot. Bonds

About ethane;1-methyl-4-(2-phenylethynyl)benzene

ethane;1-methyl-4-(2-phenylethynyl)benzene (PubChem CID 91544809) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-phenylethynyl)benzene
PubChem CID91544809
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Nameethane;1-methyl-4-(2-phenylethynyl)benzene
SMILESCC.Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H12.C2H6/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-2/h2-10H,1H3;1-2H3
InChIKeyMNUKYLVNAAVSBL-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.42
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-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1-methyl-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
CID 151692621
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
(4-methylphenyl)-bis(2-phenylethynyl)stibane
CID 11452729
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-phenylethynyl)benzene?
The IUPAC name of ethane;1-methyl-4-(2-phenylethynyl)benzene (CID 91544809) is ethane;1-methyl-4-(2-phenylethynyl)benzene.
What is the SMILES notation for ethane;1-methyl-4-(2-phenylethynyl)benzene?
The canonical SMILES for ethane;1-methyl-4-(2-phenylethynyl)benzene is CC.Cc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of ethane;1-methyl-4-(2-phenylethynyl)benzene?
The InChIKey is MNUKYLVNAAVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12.C2H6/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-2/h2-10H,1H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(2-phenylethynyl)benzene?
ethane;1-methyl-4-(2-phenylethynyl)benzene has a molecular weight of 222.33 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 91544809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).