2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)

C43H61NO6SiSn — CID 132549687

IUPAC2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)
SMILESCC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.[H][H].[H][H].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Sn+2]
InChIInChI=1S/C25H43NO5.C18H15OSi.Sn.2H2/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h17-18,27H,7-16,19H2,1-6H3;1-15H;;2*1H/q;-1;+2;;/p-1
InChIKeyHHLFZWVVEXYSLD-UHFFFAOYSA-M
MW834.76 g/mol
LogP4.36
Rot. Bonds5

About 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)

2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) (PubChem CID 132549687) has the molecular formula C43H61NO6SiSn and a molecular weight of 834.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)
PubChem CID132549687
Molecular FormulaC43H61NO6SiSn
Molecular Weight834.76 g/mol
Exact Mass835.33
IUPAC Name2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)
SMILESCC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.[H][H].[H][H].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Sn+2]
InChIInChI=1S/C25H43NO5.C18H15OSi.Sn.2H2/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h17-18,27H,7-16,19H2,1-6H3;1-15H;;2*1H/q;-1;+2;;/p-1
InChIKeyHHLFZWVVEXYSLD-UHFFFAOYSA-M
XLogP4.36
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) with MolForge

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Related Compounds

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trifluoro-[2-(morpholin-4-ylmethyl)phenyl]boranuide
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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)?
The IUPAC name of 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) (CID 132549687) is 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+).
What is the SMILES notation for 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)?
The canonical SMILES for 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) is CC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.[H][H].[H][H].[O-][Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Sn+2].
What is the InChIKey of 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)?
The InChIKey is HHLFZWVVEXYSLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H43NO5.C18H15OSi.Sn.2H2/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h17-18,27H,7-16,19H2,1-6H3;1-15H;;2*1H/q;-1;+2;;/p-1.
What are the key properties of 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)?
2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) has a molecular weight of 834.76 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+) is sourced from PubChem (CID 132549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).