1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene

C24H18 — CID 134885006

IUPAC1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene
SMILESC#Cc1cc(C)c(C)cc1C#CC#Cc1cc(C)c(C)cc1C#C
InChIInChI=1S/C24H18/c1-7-21-13-17(3)19(5)15-23(21)11-9-10-12-24-16-20(6)18(4)14-22(24)8-2/h1-2,13-16H,3-6H3
InChIKeyLULPECZDXRVDBX-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.29
Rot. Bonds

About 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene

1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene (PubChem CID 134885006) has the molecular formula C24H18 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene
PubChem CID134885006
Molecular FormulaC24H18
Molecular Weight306.41 g/mol
Exact Mass306.14
IUPAC Name1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene
SMILESC#Cc1cc(C)c(C)cc1C#CC#Cc1cc(C)c(C)cc1C#C
InChIInChI=1S/C24H18/c1-7-21-13-17(3)19(5)15-23(21)11-9-10-12-24-16-20(6)18(4)14-22(24)8-2/h1-2,13-16H,3-6H3
InChIKeyLULPECZDXRVDBX-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene?
The IUPAC name of 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene (CID 134885006) is 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene.
What is the SMILES notation for 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene?
The canonical SMILES for 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene is C#Cc1cc(C)c(C)cc1C#CC#Cc1cc(C)c(C)cc1C#C.
What is the InChIKey of 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene?
The InChIKey is LULPECZDXRVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18/c1-7-21-13-17(3)19(5)15-23(21)11-9-10-12-24-16-20(6)18(4)14-22(24)8-2/h1-2,13-16H,3-6H3.
What are the key properties of 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene?
1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene has a molecular weight of 306.41 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[4-(2-ethynyl-4,5-dimethylphenyl)buta-1,3-diynyl]-4,5-dimethylbenzene is sourced from PubChem (CID 134885006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).