1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate

C26H46I4NO5PSi — CID 160987870

IUPAC1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C#N.CC(I)c1ccccc1.CO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC.CPI
InChIInChI=1S/C13H27IO5Si.C8H9I.C4H6IN.CH4IP/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5;1-7(9)8-5-3-2-4-6-8;1-4(2,5)3-6;1-3-2/h6-11H2,1-5H3;2-7H,1H3;1-2H3;3H,1H3
InChIKeyTUFHYBXAVVEDDR-UHFFFAOYSA-N
MW1019.33 g/mol
LogP9.73
Rot. Bonds12

About 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate

1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate (PubChem CID 160987870) has the molecular formula C26H46I4NO5PSi and a molecular weight of 1019.33 g/mol. Its IUPAC name is 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
PubChem CID160987870
Molecular FormulaC26H46I4NO5PSi
Molecular Weight1019.33 g/mol
Exact Mass1018.91
IUPAC Name1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C#N.CC(I)c1ccccc1.CO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC.CPI
InChIInChI=1S/C13H27IO5Si.C8H9I.C4H6IN.CH4IP/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5;1-7(9)8-5-3-2-4-6-8;1-4(2,5)3-6;1-3-2/h6-11H2,1-5H3;2-7H,1H3;1-2H3;3H,1H3
InChIKeyTUFHYBXAVVEDDR-UHFFFAOYSA-N
XLogP9.73
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.33
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
CID 58280983
iodomethylphosphanide;2-iodo-2-methylpropanenitrile;6-triethoxysilylhexyl 2-bromo-2-methylpropanoate;6-triethoxysilylhexyl 2-iodo-2-methylpropanoate
CID 162001290
10-trimethoxysilyldecyl 2-methylprop-2-enoate
CID 14325398
8-methylnonyl 2-methoxy-2-phenylpropanoate
CID 140794880
4-triethoxysilylbutyl 2-bromo-2-methylpropanoate
CID 71424824
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
butyl 2-iodo-2-methylpropanoate
CID 87865989
octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
CID 54485197
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
heptyl 1-phenylpropyl carbonate
CID 67180028
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
3-[bis[[dimethyl(phenyl)silyl]oxy]-methoxysilyl]propyl 2-methylprop-2-enoate
CID 66675453

Frequently Asked Questions

What is the IUPAC name of 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The IUPAC name of 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate (CID 160987870) is 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate.
What is the SMILES notation for 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The canonical SMILES for 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate is CC(C)(I)C#N.CC(I)c1ccccc1.CO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC.CPI.
What is the InChIKey of 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The InChIKey is TUFHYBXAVVEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27IO5Si.C8H9I.C4H6IN.CH4IP/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5;1-7(9)8-5-3-2-4-6-8;1-4(2,5)3-6;1-3-2/h6-11H2,1-5H3;2-7H,1H3;1-2H3;3H,1H3.
What are the key properties of 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate has a molecular weight of 1019.33 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethylbenzene;iodo(methyl)phosphane;2-iodo-2-methylpropanenitrile;6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate is sourced from PubChem (CID 160987870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).