CID 173188139

C19H21Cl2NOSiZr — CID 173188139

IUPAC—
SMILESC[Si]C.Cc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C8H9NO.C2H6Si.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;1-3-2;;;/h1-7H;2-5H,1H3,(H2,9,10);1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyGXHUNPFNLXQLDA-UHFFFAOYSA-K
MW469.60 g/mol
LogP-0.46
Rot. Bonds1

About CID 173188139

CID 173188139 (PubChem CID 173188139) has the molecular formula C19H21Cl2NOSiZr and a molecular weight of 469.60 g/mol.

Molecular Properties

Compound NameCID 173188139
PubChem CID173188139
Molecular FormulaC19H21Cl2NOSiZr
Molecular Weight469.60 g/mol
Exact Mass466.98
IUPAC Name—
SMILESC[Si]C.Cc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C8H9NO.C2H6Si.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;1-3-2;;;/h1-7H;2-5H,1H3,(H2,9,10);1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyGXHUNPFNLXQLDA-UHFFFAOYSA-K
XLogP-0.46
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 5-0.46
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 173188139?
The IUPAC name of CID 173188139 (CID 173188139) is not available.
What is the SMILES notation for CID 173188139?
The canonical SMILES for CID 173188139 is C[Si]C.Cc1cccc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173188139?
The InChIKey is GXHUNPFNLXQLDA-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H7.C8H9NO.C2H6Si.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-6-3-2-4-7(5-6)8(9)10;1-3-2;;;/h1-7H;2-5H,1H3,(H2,9,10);1-2H3;2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173188139?
CID 173188139 has a molecular weight of 469.60 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188139 is sourced from PubChem (CID 173188139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).