1,2-diethynyl-4,5-dihexylbenzene

C22H30 — CID 10469738

IUPAC1,2-diethynyl-4,5-dihexylbenzene
SMILESC#Cc1cc(CCCCCC)c(CCCCCC)cc1C#C
InChIInChI=1S/C22H30/c1-5-9-11-13-15-21-17-19(7-3)20(8-4)18-22(21)16-14-12-10-6-2/h3-4,17-18H,5-6,9-16H2,1-2H3
InChIKeyGRQUYKATGDIMOL-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.89
Rot. Bonds10

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

1,2-diethynyl-4,5-dihexylbenzene (PubChem CID 10469738) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,2-diethynyl-4,5-dihexylbenzene.

Molecular Properties

Compound Name1,2-diethynyl-4,5-dihexylbenzene
PubChem CID10469738
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1,2-diethynyl-4,5-dihexylbenzene
SMILESC#Cc1cc(CCCCCC)c(CCCCCC)cc1C#C
InChIInChI=1S/C22H30/c1-5-9-11-13-15-21-17-19(7-3)20(8-4)18-22(21)16-14-12-10-6-2/h3-4,17-18H,5-6,9-16H2,1-2H3
InChIKeyGRQUYKATGDIMOL-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.89
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-dioctylbenzene
CID 102129022
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-dihexylbenzene?
The IUPAC name of 1,2-diethynyl-4,5-dihexylbenzene (CID 10469738) is 1,2-diethynyl-4,5-dihexylbenzene.
What is the SMILES notation for 1,2-diethynyl-4,5-dihexylbenzene?
The canonical SMILES for 1,2-diethynyl-4,5-dihexylbenzene is C#Cc1cc(CCCCCC)c(CCCCCC)cc1C#C.
What is the InChIKey of 1,2-diethynyl-4,5-dihexylbenzene?
The InChIKey is GRQUYKATGDIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-5-9-11-13-15-21-17-19(7-3)20(8-4)18-22(21)16-14-12-10-6-2/h3-4,17-18H,5-6,9-16H2,1-2H3.
What are the key properties of 1,2-diethynyl-4,5-dihexylbenzene?
1,2-diethynyl-4,5-dihexylbenzene has a molecular weight of 294.48 g/mol, XLogP of 5.89, 10 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-dihexylbenzene is sourced from PubChem (CID 10469738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).