tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane

C53H59O3PSi2 — CID 86754892

IUPACtert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H59O3PSi2/c1-42-43(38-39-57(54,45-26-14-8-15-27-45)46-28-16-9-17-29-46)40-44(55-58(52(2,3)4,47-30-18-10-19-31-47)48-32-20-11-21-33-48)41-51(42)56-59(53(5,6)7,49-34-22-12-23-35-49)50-36-24-13-25-37-50/h8-38,44,51H,1,39-41H2,2-7H3/b43-38-/t44-,51-/m0/s1
InChIKeyOTAWXJIJOFAKJE-GFMVVXEMSA-N
MW831.20 g/mol
LogP10.17
Rot. Bonds12

About tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane

tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane (PubChem CID 86754892) has the molecular formula C53H59O3PSi2 and a molecular weight of 831.20 g/mol. Its IUPAC name is tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane
PubChem CID86754892
Molecular FormulaC53H59O3PSi2
Molecular Weight831.20 g/mol
Exact Mass830.37
IUPAC Nametert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H59O3PSi2/c1-42-43(38-39-57(54,45-26-14-8-15-27-45)46-28-16-9-17-29-46)40-44(55-58(52(2,3)4,47-30-18-10-19-31-47)48-32-20-11-21-33-48)41-51(42)56-59(53(5,6)7,49-34-22-12-23-35-49)50-36-24-13-25-37-50/h8-38,44,51H,1,39-41H2,2-7H3/b43-38-/t44-,51-/m0/s1
InChIKeyOTAWXJIJOFAKJE-GFMVVXEMSA-N
XLogP10.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.20
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11124745
2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 56989707
[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
CID 18736950
tert-butyl-[(3Z,5S)-3-(2-chloroethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;tert-butyl-[(3Z,5S)-3-(2-diphenylphosphorylethylidene)-5-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 54455919
tert-butyl-[(5Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-[2-(oxan-2-yloxy)ethylidene]cyclohexyl]oxy-diphenylsilane
CID 139619868
tert-butyl-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane
CID 124630491
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 69170270
[(1S,3Z)-3-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-tri(propan-2-yl)silane
CID 23253590
tert-butyl-[(2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethoxy]-diphenylsilane
CID 11519300
2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-4-(2-hydroxyethylidene)-3-methylidenecyclohexan-1-ol
CID 54396942
tert-butyl-[(1R,2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-(3-fluoropropyl)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11764756
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane (CID 86754892) is tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane is C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane?
The InChIKey is OTAWXJIJOFAKJE-GFMVVXEMSA-N. The full InChI is InChI=1S/C53H59O3PSi2/c1-42-43(38-39-57(54,45-26-14-8-15-27-45)46-28-16-9-17-29-46)40-44(55-58(52(2,3)4,47-30-18-10-19-31-47)48-32-20-11-21-33-48)41-51(42)56-59(53(5,6)7,49-34-22-12-23-35-49)50-36-24-13-25-37-50/h8-38,44,51H,1,39-41H2,2-7H3/b43-38-/t44-,51-/m0/s1.
What are the key properties of tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane?
tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane has a molecular weight of 831.20 g/mol, XLogP of 10.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3S,5Z)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-diphenylsilane is sourced from PubChem (CID 86754892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).