CID 87936114

C23H36Cl2NO2Si2Zr — CID 87936114

IUPAC—
SMILESCC(C)(C)[NH-].CCO[Si](C)O[Si](C)(C)C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C6H17O2Si2.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-7-9(2)8-10(3,4)5;1-4(2,3)5;;;/h1-9H;6H2,1-5H3;5H,1-3H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyRANLBOIFGFYBJA-UHFFFAOYSA-L
MW576.85 g/mol
LogP8.92
Rot. Bonds4

About CID 87936114

CID 87936114 (PubChem CID 87936114) has the molecular formula C23H36Cl2NO2Si2Zr and a molecular weight of 576.85 g/mol.

Molecular Properties

Compound NameCID 87936114
PubChem CID87936114
Molecular FormulaC23H36Cl2NO2Si2Zr
Molecular Weight576.85 g/mol
Exact Mass574.07
IUPAC Name—
SMILESCC(C)(C)[NH-].CCO[Si](C)O[Si](C)(C)C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C6H17O2Si2.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-7-9(2)8-10(3,4)5;1-4(2,3)5;;;/h1-9H;6H2,1-5H3;5H,1-3H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyRANLBOIFGFYBJA-UHFFFAOYSA-L
XLogP8.92
TPSA42.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87936114?
The IUPAC name of CID 87936114 (CID 87936114) is not available.
What is the SMILES notation for CID 87936114?
The canonical SMILES for CID 87936114 is CC(C)(C)[NH-].CCO[Si](C)O[Si](C)(C)C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 87936114?
The InChIKey is RANLBOIFGFYBJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C6H17O2Si2.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-7-9(2)8-10(3,4)5;1-4(2,3)5;;;/h1-9H;6H2,1-5H3;5H,1-3H3;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 87936114?
CID 87936114 has a molecular weight of 576.85 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936114 is sourced from PubChem (CID 87936114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).