CID 173198647

C19H21Cl2NSiZr — CID 173198647

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]c1cccc2c1Cc1ccccc1-2.[Zr+3].[c-]1ccc[nH]1
InChIInChI=1S/C13H9Si.C4H4N.2CH3.2ClH.Zr/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;1-2-4-5-3-1;;;;;/h1-7H,8H2;1-3,5H;2*1H3;2*1H;/q;3*-1;;;+3
InChIKeyKOLJDZMBQMFIDZ-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.61
Rot. Bonds

About CID 173198647

CID 173198647 (PubChem CID 173198647) has the molecular formula C19H21Cl2NSiZr and a molecular weight of 453.60 g/mol.

Molecular Properties

Compound NameCID 173198647
PubChem CID173198647
Molecular FormulaC19H21Cl2NSiZr
Molecular Weight453.60 g/mol
Exact Mass450.99
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]c1cccc2c1Cc1ccccc1-2.[Zr+3].[c-]1ccc[nH]1
InChIInChI=1S/C13H9Si.C4H4N.2CH3.2ClH.Zr/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;1-2-4-5-3-1;;;;;/h1-7H,8H2;1-3,5H;2*1H3;2*1H;/q;3*-1;;;+3
InChIKeyKOLJDZMBQMFIDZ-UHFFFAOYSA-N
XLogP4.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
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 173198647?
The IUPAC name of CID 173198647 (CID 173198647) is not available.
What is the SMILES notation for CID 173198647?
The canonical SMILES for CID 173198647 is Cl.Cl.[CH3-].[CH3-].[Si]c1cccc2c1Cc1ccccc1-2.[Zr+3].[c-]1ccc[nH]1.
What is the InChIKey of CID 173198647?
The InChIKey is KOLJDZMBQMFIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Si.C4H4N.2CH3.2ClH.Zr/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;1-2-4-5-3-1;;;;;/h1-7H,8H2;1-3,5H;2*1H3;2*1H;/q;3*-1;;;+3.
What are the key properties of CID 173198647?
CID 173198647 has a molecular weight of 453.60 g/mol, XLogP of 4.61, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198647 is sourced from PubChem (CID 173198647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).