CID 87935859

C21H32Cl2O2Si2Zr-4 — CID 87935859

IUPAC—
SMILESCCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-5-11-9-7-6-8-10(9)12-13(2,3)4;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h8H,5-6H2,1-4H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUKPWKXMYMQBVQO-UHFFFAOYSA-N
MW534.79 g/mol
LogP6.77
Rot. Bonds4

About CID 87935859

CID 87935859 (PubChem CID 87935859) has the molecular formula C21H32Cl2O2Si2Zr-4 and a molecular weight of 534.79 g/mol.

Molecular Properties

Compound NameCID 87935859
PubChem CID87935859
Molecular FormulaC21H32Cl2O2Si2Zr-4
Molecular Weight534.79 g/mol
Exact Mass532.04
IUPAC Name—
SMILESCCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-5-11-9-7-6-8-10(9)12-13(2,3)4;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h8H,5-6H2,1-4H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUKPWKXMYMQBVQO-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.77
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 87935859?
The IUPAC name of CID 87935859 (CID 87935859) is not available.
What is the SMILES notation for CID 87935859?
The canonical SMILES for CID 87935859 is CCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87935859?
The InChIKey is UKPWKXMYMQBVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-5-11-9-7-6-8-10(9)12-13(2,3)4;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h8H,5-6H2,1-4H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935859?
CID 87935859 has a molecular weight of 534.79 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935859 is sourced from PubChem (CID 87935859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).