1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene

C22H18 — CID 143505044

IUPAC1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H18/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-22(15-13-19)21-6-4-3-5-7-21/h3-9,12-16H,1-2H3
InChIKeyLLSWXHKJITZWLL-UHFFFAOYSA-N
MW282.39 g/mol
LogP5.37
Rot. Bonds1

About 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene

1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene (PubChem CID 143505044) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
PubChem CID143505044
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H18/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-22(15-13-19)21-6-4-3-5-7-21/h3-9,12-16H,1-2H3
InChIKeyLLSWXHKJITZWLL-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 55.37
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-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
4-(3,4-dimethylphenyl)-1-iodo-2-phenylbenzene
CID 139318667
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene?
The IUPAC name of 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene (CID 143505044) is 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene?
The InChIKey is LLSWXHKJITZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-22(15-13-19)21-6-4-3-5-7-21/h3-9,12-16H,1-2H3.
What are the key properties of 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene?
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene has a molecular weight of 282.39 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene is sourced from PubChem (CID 143505044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).