CID 87936014

C23H33Cl2O2Si2Zr-3 — CID 87936014

IUPAC—
SMILESCO.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C5H5.C3H10OSi.CH4O.CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;1-5(2,3)4;1-2;;;;;/h1-9H;1-3H,4H2;4H,1-3H3;2H,1H3;1H3;2*1H;;/q2*-1;;;-1;;;;
InChIKeyBWHYUMSBEWFHNV-UHFFFAOYSA-N
MW559.82 g/mol
LogP6.35
Rot. Bonds

About CID 87936014

CID 87936014 (PubChem CID 87936014) has the molecular formula C23H33Cl2O2Si2Zr-3 and a molecular weight of 559.82 g/mol.

Molecular Properties

Compound NameCID 87936014
PubChem CID87936014
Molecular FormulaC23H33Cl2O2Si2Zr-3
Molecular Weight559.82 g/mol
Exact Mass557.05
IUPAC Name—
SMILESCO.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C5H5.C3H10OSi.CH4O.CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;1-5(2,3)4;1-2;;;;;/h1-9H;1-3H,4H2;4H,1-3H3;2H,1H3;1H3;2*1H;;/q2*-1;;;-1;;;;
InChIKeyBWHYUMSBEWFHNV-UHFFFAOYSA-N
XLogP6.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 56.35
H-Bond Donors ≤ 52
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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Related Compounds

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carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride
CID 87936160
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
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Frequently Asked Questions

What is the IUPAC name of CID 87936014?
The IUPAC name of CID 87936014 (CID 87936014) is not available.
What is the SMILES notation for CID 87936014?
The canonical SMILES for CID 87936014 is CO.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[CH3-].[Si]=[Zr].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 87936014?
The InChIKey is BWHYUMSBEWFHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C5H5.C3H10OSi.CH4O.CH3.2ClH.Si.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;1-5(2,3)4;1-2;;;;;/h1-9H;1-3H,4H2;4H,1-3H3;2H,1H3;1H3;2*1H;;/q2*-1;;;-1;;;;.
What are the key properties of CID 87936014?
CID 87936014 has a molecular weight of 559.82 g/mol, XLogP of 6.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936014 is sourced from PubChem (CID 87936014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).