1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde

C63H73F2N4O8PSi — CID 161337756

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde
SMILESCOP(=O)(CC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1)OC.O=C(CC1c2c(F)cccc2-c2cncn21)C1CCC(O)CC1.O=Cc1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H21FN2O.C18H19FN2O2.C16H33O5PSi/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11;1-16(2,3)23(6,7)21-14-10-8-13(9-11-14)15(17)12-22(18,19-4)20-5/h1-21H;1-3,9-12,15,22H,4-8H2;13-14H,8-12H2,1-7H3
InChIKeyVMGLEIRXWRALRG-UHFFFAOYSA-N
MW1111.35 g/mol
LogP14.07
Rot. Bonds16

About 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde

1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde (PubChem CID 161337756) has the molecular formula C63H73F2N4O8PSi and a molecular weight of 1111.35 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde
PubChem CID161337756
Molecular FormulaC63H73F2N4O8PSi
Molecular Weight1111.35 g/mol
Exact Mass1110.49
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde
SMILESCOP(=O)(CC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1)OC.O=C(CC1c2c(F)cccc2-c2cncn21)C1CCC(O)CC1.O=Cc1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H21FN2O.C18H19FN2O2.C16H33O5PSi/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11;1-16(2,3)23(6,7)21-14-10-8-13(9-11-14)15(17)12-22(18,19-4)20-5/h1-21H;1-3,9-12,15,22H,4-8H2;13-14H,8-12H2,1-7H3
InChIKeyVMGLEIRXWRALRG-UHFFFAOYSA-N
XLogP14.07
TPSA151.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.35
LogP ≤ 514.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde (CID 161337756) is 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde is COP(=O)(CC(=O)C1CCC(O[Si](C)(C)C(C)(C)C)CC1)OC.O=C(CC1c2c(F)cccc2-c2cncn21)C1CCC(O)CC1.O=Cc1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde?
The InChIKey is VMGLEIRXWRALRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O.C18H19FN2O2.C16H33O5PSi/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11;1-16(2,3)23(6,7)21-14-10-8-13(9-11-14)15(17)12-22(18,19-4)20-5/h1-21H;1-3,9-12,15,22H,4-8H2;13-14H,8-12H2,1-7H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde?
1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde has a molecular weight of 1111.35 g/mol, XLogP of 14.07, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-dimethoxyphosphorylethanone;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxycyclohexyl)ethanone;2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 161337756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).