3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane

C16H36N2O11Si6 — CID 101420478

IUPAC3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
SMILESCC(C)(C)O[Si]1(C)O[Si](C)(OC(C)(C)C)O[Si]2(C)O[Si](C)(N=C=O)O[Si](C)(N=C=O)O[Si](C)(O1)O2
InChIInChI=1S/C16H36N2O11Si6/c1-15(2,3)21-32(9)26-33(10,22-16(4,5)6)28-35(12)25-31(8,18-14-20)23-30(7,17-13-19)24-34(11,27-32)29-35/h1-12H3
InChIKeyATAWDWSUVXKBIN-UHFFFAOYSA-N
MW600.98 g/mol
LogP2.84
Rot. Bonds4

About 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane

3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane (PubChem CID 101420478) has the molecular formula C16H36N2O11Si6 and a molecular weight of 600.98 g/mol. Its IUPAC name is 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane.

Molecular Properties

Compound Name3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
PubChem CID101420478
Molecular FormulaC16H36N2O11Si6
Molecular Weight600.98 g/mol
Exact Mass600.09
IUPAC Name3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane
SMILESCC(C)(C)O[Si]1(C)O[Si](C)(OC(C)(C)C)O[Si]2(C)O[Si](C)(N=C=O)O[Si](C)(N=C=O)O[Si](C)(O1)O2
InChIInChI=1S/C16H36N2O11Si6/c1-15(2,3)21-32(9)26-33(10,22-16(4,5)6)28-35(12)25-31(8,18-14-20)23-30(7,17-13-19)24-34(11,27-32)29-35/h1-12H3
InChIKeyATAWDWSUVXKBIN-UHFFFAOYSA-N
XLogP2.84
TPSA141.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.98
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The IUPAC name of 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane (CID 101420478) is 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane.
What is the SMILES notation for 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The canonical SMILES for 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane is CC(C)(C)O[Si]1(C)O[Si](C)(OC(C)(C)C)O[Si]2(C)O[Si](C)(N=C=O)O[Si](C)(N=C=O)O[Si](C)(O1)O2.
What is the InChIKey of 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
The InChIKey is ATAWDWSUVXKBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2O11Si6/c1-15(2,3)21-32(9)26-33(10,22-16(4,5)6)28-35(12)25-31(8,18-14-20)23-30(7,17-13-19)24-34(11,27-32)29-35/h1-12H3.
What are the key properties of 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane?
3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane has a molecular weight of 600.98 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diisocyanato-1,3,5,7,9,11-hexamethyl-9,11-bis[(2-methylpropan-2-yl)oxy]-2,4,6,8,10,12,13-heptaoxa-1,3,5,7,9,11-hexasilabicyclo[5.5.1]tridecane is sourced from PubChem (CID 101420478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).