1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene

C22H25I — CID 86211963

IUPAC1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
SMILESCCCCc1cc(C#Cc2ccccc2)c(CCCC)cc1I
InChIInChI=1S/C22H25I/c1-3-5-12-19-17-22(23)21(13-6-4-2)16-20(19)15-14-18-10-8-7-9-11-18/h7-11,16-17H,3-6,12-13H2,1-2H3
InChIKeyMDMOZVVGDZHTHB-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.38
Rot. Bonds6

About 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene

1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene (PubChem CID 86211963) has the molecular formula C22H25I and a molecular weight of 416.35 g/mol. Its IUPAC name is 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
PubChem CID86211963
Molecular FormulaC22H25I
Molecular Weight416.35 g/mol
Exact Mass416.10
IUPAC Name1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
SMILESCCCCc1cc(C#Cc2ccccc2)c(CCCC)cc1I
InChIInChI=1S/C22H25I/c1-3-5-12-19-17-22(23)21(13-6-4-2)16-20(19)15-14-18-10-8-7-9-11-18/h7-11,16-17H,3-6,12-13H2,1-2H3
InChIKeyMDMOZVVGDZHTHB-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 101456813
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene?
The IUPAC name of 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene (CID 86211963) is 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene.
What is the SMILES notation for 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene?
The canonical SMILES for 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene is CCCCc1cc(C#Cc2ccccc2)c(CCCC)cc1I.
What is the InChIKey of 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene?
The InChIKey is MDMOZVVGDZHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25I/c1-3-5-12-19-17-22(23)21(13-6-4-2)16-20(19)15-14-18-10-8-7-9-11-18/h7-11,16-17H,3-6,12-13H2,1-2H3.
What are the key properties of 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene?
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene has a molecular weight of 416.35 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene is sourced from PubChem (CID 86211963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).