CID 173188362

C22H27Cl2NOSiZr — CID 173188362

IUPAC—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H15NO.C9H7.C2H6Si.2ClH.Zr/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyJKBGDMTUMVKJBH-UHFFFAOYSA-K
MW511.68 g/mol
LogP0.53
Rot. Bonds1

About CID 173188362

CID 173188362 (PubChem CID 173188362) has the molecular formula C22H27Cl2NOSiZr and a molecular weight of 511.68 g/mol.

Molecular Properties

Compound NameCID 173188362
PubChem CID173188362
Molecular FormulaC22H27Cl2NOSiZr
Molecular Weight511.68 g/mol
Exact Mass509.03
IUPAC Name—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H15NO.C9H7.C2H6Si.2ClH.Zr/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyJKBGDMTUMVKJBH-UHFFFAOYSA-K
XLogP0.53
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 50.53
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 173188362?
The IUPAC name of CID 173188362 (CID 173188362) is not available.
What is the SMILES notation for CID 173188362?
The canonical SMILES for CID 173188362 is CC(C)(C)c1ccccc1C([NH-])=O.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173188362?
The InChIKey is JKBGDMTUMVKJBH-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H15NO.C9H7.C2H6Si.2ClH.Zr/c1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h4-7H,1-3H3,(H2,12,13);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173188362?
CID 173188362 has a molecular weight of 511.68 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188362 is sourced from PubChem (CID 173188362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).