dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane

C53H59IK2O7Si2 — CID 157475703

IUPACdipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane
SMILESC#C[Si](C)(C)C.C#Cc1ccc(OCc2ccccc2)cc1.CO.C[Si](C)(C)C#Cc1ccc(OCc2ccccc2)cc1.Ic1ccc(OCc2ccccc2)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C18H20OSi.C15H12O.C13H11IO.C5H10Si.CH2O3.CH4O.2K.H/c1-20(2,3)14-13-16-9-11-18(12-10-16)19-15-17-7-5-4-6-8-17;1-2-13-8-10-15(11-9-13)16-12-14-6-4-3-5-7-14;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-5-6(2,3)4;2-1-4-3;1-2;;;/h4-12H,15H2,1-3H3;1,3-11H,12H2;1-9H,10H2;1H,2-4H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1
InChIKeySGWZPGFFOAYYJR-UHFFFAOYSA-M
MW1069.32 g/mol
LogP5.27
Rot. Bonds10

About dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane

dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane (PubChem CID 157475703) has the molecular formula C53H59IK2O7Si2 and a molecular weight of 1069.32 g/mol. Its IUPAC name is dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane.

Molecular Properties

Compound Namedipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane
PubChem CID157475703
Molecular FormulaC53H59IK2O7Si2
Molecular Weight1069.32 g/mol
Exact Mass1068.21
IUPAC Namedipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane
SMILESC#C[Si](C)(C)C.C#Cc1ccc(OCc2ccccc2)cc1.CO.C[Si](C)(C)C#Cc1ccc(OCc2ccccc2)cc1.Ic1ccc(OCc2ccccc2)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C18H20OSi.C15H12O.C13H11IO.C5H10Si.CH2O3.CH4O.2K.H/c1-20(2,3)14-13-16-9-11-18(12-10-16)19-15-17-7-5-4-6-8-17;1-2-13-8-10-15(11-9-13)16-12-14-6-4-3-5-7-14;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-5-6(2,3)4;2-1-4-3;1-2;;;/h4-12H,15H2,1-3H3;1,3-11H,12H2;1-9H,10H2;1H,2-4H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1
InChIKeySGWZPGFFOAYYJR-UHFFFAOYSA-M
XLogP5.27
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane with MolForge

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Related Compounds

dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
CID 159239477
trimethyl-[2-[4-(phenoxymethyl)phenyl]ethynyl]silane
CID 134093066
dichloromethane;1,4-diethynylbenzene;1,4-diiodobenzene;ethynyl(trimethyl)silane;trimethyl-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 159842003
2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
CID 158993539
trimethyl-[2-(3-phenylmethoxyphenyl)ethynyl]silane
CID 22570241
dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde
CID 162188594
dipotassium;6-ethynylpyridine-3-carbaldehyde;hydride;methanol;oxido formate;6-(2-trimethylsilylethynyl)pyridine-3-carbaldehyde
CID 161352853
tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
CID 22925788
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
CID 157090125
ethane;ethynylbenzene;ethynyl(dimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158686247
2-[(4-methoxyphenyl)methoxy]-5-(2-trimethylsilylethynyl)benzaldehyde
CID 172541807
5-ethynyl-2-(4-phenylmethoxyphenoxy)pyridine
CID 172879468

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane?
The IUPAC name of dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane (CID 157475703) is dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane.
What is the SMILES notation for dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane?
The canonical SMILES for dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane is C#C[Si](C)(C)C.C#Cc1ccc(OCc2ccccc2)cc1.CO.C[Si](C)(C)C#Cc1ccc(OCc2ccccc2)cc1.Ic1ccc(OCc2ccccc2)cc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane?
The InChIKey is SGWZPGFFOAYYJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20OSi.C15H12O.C13H11IO.C5H10Si.CH2O3.CH4O.2K.H/c1-20(2,3)14-13-16-9-11-18(12-10-16)19-15-17-7-5-4-6-8-17;1-2-13-8-10-15(11-9-13)16-12-14-6-4-3-5-7-14;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-5-6(2,3)4;2-1-4-3;1-2;;;/h4-12H,15H2,1-3H3;1,3-11H,12H2;1-9H,10H2;1H,2-4H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane?
dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane has a molecular weight of 1069.32 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane is sourced from PubChem (CID 157475703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).