CID 87936551

C20H30Cl2OSi2Zr-4 — CID 87936551

IUPAC—
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]CO[Si](C)(C)C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H13OSi.C5H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-5-6-7(2,3)4;1-2-4-5-3-1;;;;;/h1-7H;1,5H2,2-4H3;1-3H,4H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyKORJVJCMPXFRIJ-UHFFFAOYSA-N
MW504.76 g/mol
LogP6.45
Rot. Bonds2

About CID 87936551

CID 87936551 (PubChem CID 87936551) has the molecular formula C20H30Cl2OSi2Zr-4 and a molecular weight of 504.76 g/mol.

Molecular Properties

Compound NameCID 87936551
PubChem CID87936551
Molecular FormulaC20H30Cl2OSi2Zr-4
Molecular Weight504.76 g/mol
Exact Mass502.03
IUPAC Name—
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]CO[Si](C)(C)C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H13OSi.C5H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-5-6-7(2,3)4;1-2-4-5-3-1;;;;;/h1-7H;1,5H2,2-4H3;1-3H,4H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyKORJVJCMPXFRIJ-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87936551?
The IUPAC name of CID 87936551 (CID 87936551) is not available.
What is the SMILES notation for CID 87936551?
The canonical SMILES for CID 87936551 is Cl.Cl.[C-]1=CC=CC1.[CH2-]CO[Si](C)(C)C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87936551?
The InChIKey is KORJVJCMPXFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H13OSi.C5H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-5-6-7(2,3)4;1-2-4-5-3-1;;;;;/h1-7H;1,5H2,2-4H3;1-3H,4H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87936551?
CID 87936551 has a molecular weight of 504.76 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87936551 is sourced from PubChem (CID 87936551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).