CID 87935940

C21H32Cl2O2Si2Zr-4 — CID 87935940

IUPAC—
SMILESC[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h4,6H,5,8-9H2,1-3H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDKHDAUUUVCBVJR-UHFFFAOYSA-N
MW534.79 g/mol
LogP6.42
Rot. Bonds5

About CID 87935940

CID 87935940 (PubChem CID 87935940) has the molecular formula C21H32Cl2O2Si2Zr-4 and a molecular weight of 534.79 g/mol.

Molecular Properties

Compound NameCID 87935940
PubChem CID87935940
Molecular FormulaC21H32Cl2O2Si2Zr-4
Molecular Weight534.79 g/mol
Exact Mass532.04
IUPAC Name—
SMILESC[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h4,6H,5,8-9H2,1-3H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDKHDAUUUVCBVJR-UHFFFAOYSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 87935940?
The IUPAC name of CID 87935940 (CID 87935940) is not available.
What is the SMILES notation for CID 87935940?
The canonical SMILES for CID 87935940 is C[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87935940?
The InChIKey is DKHDAUUUVCBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O2Si.C9H7.2CH3.2ClH.Si.Zr/c1-13(2,3)12-9-8-11-10-6-4-5-7-10;1-2-5-9-7-3-6-8(9)4-1;;;;;;/h4,6H,5,8-9H2,1-3H3;1-7H;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935940?
CID 87935940 has a molecular weight of 534.79 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935940 is sourced from PubChem (CID 87935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).