CID 139161231

C69H63LaN2O3Si4 — CID 139161231

IUPAC—
SMILESC1CCOC1.C[Si](C)[N-][Si](C)C.[La+3].[O-]c1c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1cccc(-c2c([O-])c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc23)n1
InChIInChI=1S/C61H45NO2Si2.C4H12NSi2.C4H8O.La/c63-60-56(65(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)42-44-24-19-21-38-52(44)58(60)54-40-23-41-55(62-54)59-53-39-22-20-25-45(53)43-57(61(59)64)66(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51;1-6(2)5-7(3)4;1-2-4-5-3-1;/h1-43,63-64H;1-4H3;1-4H2;/q;-1;;+3/p-2
InChIKeyIUDRXWFQOGNLBG-UHFFFAOYSA-L
MW1219.52 g/mol
LogP10.28
Rot. Bonds12

About CID 139161231

CID 139161231 (PubChem CID 139161231) has the molecular formula C69H63LaN2O3Si4 and a molecular weight of 1219.52 g/mol.

Molecular Properties

Compound NameCID 139161231
PubChem CID139161231
Molecular FormulaC69H63LaN2O3Si4
Molecular Weight1219.52 g/mol
Exact Mass1218.30
IUPAC Name—
SMILESC1CCOC1.C[Si](C)[N-][Si](C)C.[La+3].[O-]c1c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1cccc(-c2c([O-])c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc23)n1
InChIInChI=1S/C61H45NO2Si2.C4H12NSi2.C4H8O.La/c63-60-56(65(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)42-44-24-19-21-38-52(44)58(60)54-40-23-41-55(62-54)59-53-39-22-20-25-45(53)43-57(61(59)64)66(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51;1-6(2)5-7(3)4;1-2-4-5-3-1;/h1-43,63-64H;1-4H3;1-4H2;/q;-1;;+3/p-2
InChIKeyIUDRXWFQOGNLBG-UHFFFAOYSA-L
XLogP10.28
TPSA82.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.52
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139161231?
The IUPAC name of CID 139161231 (CID 139161231) is not available.
What is the SMILES notation for CID 139161231?
The canonical SMILES for CID 139161231 is C1CCOC1.C[Si](C)[N-][Si](C)C.[La+3].[O-]c1c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc2ccccc2c1-c1cccc(-c2c([O-])c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc23)n1.
What is the InChIKey of CID 139161231?
The InChIKey is IUDRXWFQOGNLBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C61H45NO2Si2.C4H12NSi2.C4H8O.La/c63-60-56(65(46-26-7-1-8-27-46,47-28-9-2-10-29-47)48-30-11-3-12-31-48)42-44-24-19-21-38-52(44)58(60)54-40-23-41-55(62-54)59-53-39-22-20-25-45(53)43-57(61(59)64)66(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51;1-6(2)5-7(3)4;1-2-4-5-3-1;/h1-43,63-64H;1-4H3;1-4H2;/q;-1;;+3/p-2.
What are the key properties of CID 139161231?
CID 139161231 has a molecular weight of 1219.52 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139161231 is sourced from PubChem (CID 139161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).