CID 87935938

C25H34Cl2O2Si2Zr-4 — CID 87935938

IUPAC—
SMILESC[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H17O2Si.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-13(2,3)12-9-8-11-10-6-4-5-7-10;;;;;;/h1-9H;4,6H,5,8-9H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHUJYTHCYYOKDGO-UHFFFAOYSA-N
MW584.85 g/mol
LogP7.57
Rot. Bonds5

About CID 87935938

CID 87935938 (PubChem CID 87935938) has the molecular formula C25H34Cl2O2Si2Zr-4 and a molecular weight of 584.85 g/mol.

Molecular Properties

Compound NameCID 87935938
PubChem CID87935938
Molecular FormulaC25H34Cl2O2Si2Zr-4
Molecular Weight584.85 g/mol
Exact Mass582.05
IUPAC Name—
SMILESC[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H17O2Si.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-13(2,3)12-9-8-11-10-6-4-5-7-10;;;;;;/h1-9H;4,6H,5,8-9H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyHUJYTHCYYOKDGO-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 57.57
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 87935938?
The IUPAC name of CID 87935938 (CID 87935938) is not available.
What is the SMILES notation for CID 87935938?
The canonical SMILES for CID 87935938 is C[Si](C)(C)OCCOC1=[C-]CC=C1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 87935938?
The InChIKey is HUJYTHCYYOKDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C10H17O2Si.2CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-13(2,3)12-9-8-11-10-6-4-5-7-10;;;;;;/h1-9H;4,6H,5,8-9H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935938?
CID 87935938 has a molecular weight of 584.85 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935938 is sourced from PubChem (CID 87935938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).