CID 87556722

C17H22Cl2SiZr-4 — CID 87556722

IUPAC—
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C2H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2;;;;;/h1-7H;1-3H,4H2;1H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyIMMRVAKOABUVOF-UHFFFAOYSA-N
MW416.58 g/mol
LogP5.62
Rot. Bonds

About CID 87556722

CID 87556722 (PubChem CID 87556722) has the molecular formula C17H22Cl2SiZr-4 and a molecular weight of 416.58 g/mol.

Molecular Properties

Compound NameCID 87556722
PubChem CID87556722
Molecular FormulaC17H22Cl2SiZr-4
Molecular Weight416.58 g/mol
Exact Mass413.99
IUPAC Name—
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C2H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2;;;;;/h1-7H;1-3H,4H2;1H2,2H3;1H3;2*1H;;/q4*-1;;;;
InChIKeyIMMRVAKOABUVOF-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 87556722?
The IUPAC name of CID 87556722 (CID 87556722) is not available.
What is the SMILES notation for CID 87556722?
The canonical SMILES for CID 87556722 is Cl.Cl.[C-]1=CC=CC1.[CH2-]C.[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87556722?
The InChIKey is IMMRVAKOABUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H5.C2H5.CH3.2ClH.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-2;;;;;/h1-7H;1-3H,4H2;1H2,2H3;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87556722?
CID 87556722 has a molecular weight of 416.58 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87556722 is sourced from PubChem (CID 87556722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).