1-ethynyl-2,5-dihexyl-4-iodobenzene

C20H29I — CID 10894555

IUPAC1-ethynyl-2,5-dihexyl-4-iodobenzene
SMILESC#Cc1cc(CCCCCC)c(I)cc1CCCCCC
InChIInChI=1S/C20H29I/c1-4-7-9-11-13-18-16-20(21)19(15-17(18)6-3)14-12-10-8-5-2/h3,15-16H,4-5,7-14H2,1-2H3
InChIKeyKLDCJUAUOVAFBI-UHFFFAOYSA-N
MW396.36 g/mol
LogP6.52
Rot. Bonds10

About 1-ethynyl-2,5-dihexyl-4-iodobenzene

1-ethynyl-2,5-dihexyl-4-iodobenzene (PubChem CID 10894555) has the molecular formula C20H29I and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-ethynyl-2,5-dihexyl-4-iodobenzene.

Molecular Properties

Compound Name1-ethynyl-2,5-dihexyl-4-iodobenzene
PubChem CID10894555
Molecular FormulaC20H29I
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name1-ethynyl-2,5-dihexyl-4-iodobenzene
SMILESC#Cc1cc(CCCCCC)c(I)cc1CCCCCC
InChIInChI=1S/C20H29I/c1-4-7-9-11-13-18-16-20(21)19(15-17(18)6-3)14-12-10-8-5-2/h3,15-16H,4-5,7-14H2,1-2H3
InChIKeyKLDCJUAUOVAFBI-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10844153
2,4-diiodo-5-pentadecylphenol
CID 11953468
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
3-hexyl-4-iodoaniline
CID 139793962
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
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
S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
CID 10789471

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,5-dihexyl-4-iodobenzene?
The IUPAC name of 1-ethynyl-2,5-dihexyl-4-iodobenzene (CID 10894555) is 1-ethynyl-2,5-dihexyl-4-iodobenzene.
What is the SMILES notation for 1-ethynyl-2,5-dihexyl-4-iodobenzene?
The canonical SMILES for 1-ethynyl-2,5-dihexyl-4-iodobenzene is C#Cc1cc(CCCCCC)c(I)cc1CCCCCC.
What is the InChIKey of 1-ethynyl-2,5-dihexyl-4-iodobenzene?
The InChIKey is KLDCJUAUOVAFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29I/c1-4-7-9-11-13-18-16-20(21)19(15-17(18)6-3)14-12-10-8-5-2/h3,15-16H,4-5,7-14H2,1-2H3.
What are the key properties of 1-ethynyl-2,5-dihexyl-4-iodobenzene?
1-ethynyl-2,5-dihexyl-4-iodobenzene has a molecular weight of 396.36 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,5-dihexyl-4-iodobenzene is sourced from PubChem (CID 10894555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).