1,2-diethynyl-4,5-dioctylbenzene

C26H38 — CID 102129022

IUPAC1,2-diethynyl-4,5-dioctylbenzene
SMILESC#Cc1cc(CCCCCCCC)c(CCCCCCCC)cc1C#C
InChIInChI=1S/C26H38/c1-5-9-11-13-15-17-19-25-21-23(7-3)24(8-4)22-26(25)20-18-16-14-12-10-6-2/h3-4,21-22H,5-6,9-20H2,1-2H3
InChIKeyWINYQQXCHKWSTN-UHFFFAOYSA-N
MW350.59 g/mol
LogP7.46
Rot. Bonds14

About 1,2-diethynyl-4,5-dioctylbenzene

1,2-diethynyl-4,5-dioctylbenzene (PubChem CID 102129022) has the molecular formula C26H38 and a molecular weight of 350.59 g/mol. Its IUPAC name is 1,2-diethynyl-4,5-dioctylbenzene.

Molecular Properties

Compound Name1,2-diethynyl-4,5-dioctylbenzene
PubChem CID102129022
Molecular FormulaC26H38
Molecular Weight350.59 g/mol
Exact Mass350.30
IUPAC Name1,2-diethynyl-4,5-dioctylbenzene
SMILESC#Cc1cc(CCCCCCCC)c(CCCCCCCC)cc1C#C
InChIInChI=1S/C26H38/c1-5-9-11-13-15-17-19-25-21-23(7-3)24(8-4)22-26(25)20-18-16-14-12-10-6-2/h3-4,21-22H,5-6,9-20H2,1-2H3
InChIKeyWINYQQXCHKWSTN-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
4,5-didecylbenzene-1,2-diol
CID 15667809
2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10372779
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of 1,2-diethynyl-4,5-dioctylbenzene?
The IUPAC name of 1,2-diethynyl-4,5-dioctylbenzene (CID 102129022) is 1,2-diethynyl-4,5-dioctylbenzene.
What is the SMILES notation for 1,2-diethynyl-4,5-dioctylbenzene?
The canonical SMILES for 1,2-diethynyl-4,5-dioctylbenzene is C#Cc1cc(CCCCCCCC)c(CCCCCCCC)cc1C#C.
What is the InChIKey of 1,2-diethynyl-4,5-dioctylbenzene?
The InChIKey is WINYQQXCHKWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38/c1-5-9-11-13-15-17-19-25-21-23(7-3)24(8-4)22-26(25)20-18-16-14-12-10-6-2/h3-4,21-22H,5-6,9-20H2,1-2H3.
What are the key properties of 1,2-diethynyl-4,5-dioctylbenzene?
1,2-diethynyl-4,5-dioctylbenzene has a molecular weight of 350.59 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethynyl-4,5-dioctylbenzene is sourced from PubChem (CID 102129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).