CID 173188135

C17H24Cl2NOSiZr — CID 173188135

IUPAC—
SMILESCC1=CC[C-]=C1.C[SiH]C.Cc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C9H11NO.C6H7.C2H7Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-4-2-3-5-6;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);4-5H,2H2,1H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyVSBIGTFSZQYNHO-UHFFFAOYSA-K
MW448.60 g/mol
LogP-1.28
Rot. Bonds1

About CID 173188135

CID 173188135 (PubChem CID 173188135) has the molecular formula C17H24Cl2NOSiZr and a molecular weight of 448.60 g/mol.

Molecular Properties

Compound NameCID 173188135
PubChem CID173188135
Molecular FormulaC17H24Cl2NOSiZr
Molecular Weight448.60 g/mol
Exact Mass446.01
IUPAC Name—
SMILESCC1=CC[C-]=C1.C[SiH]C.Cc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C9H11NO.C6H7.C2H7Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-4-2-3-5-6;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);4-5H,2H2,1H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyVSBIGTFSZQYNHO-UHFFFAOYSA-K
XLogP-1.28
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 5-1.28
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 173188135?
The IUPAC name of CID 173188135 (CID 173188135) is not available.
What is the SMILES notation for CID 173188135?
The canonical SMILES for CID 173188135 is CC1=CC[C-]=C1.C[SiH]C.Cc1cc(C)cc(C([NH-])=O)c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173188135?
The InChIKey is VSBIGTFSZQYNHO-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H11NO.C6H7.C2H7Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-4-2-3-5-6;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);4-5H,2H2,1H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173188135?
CID 173188135 has a molecular weight of 448.60 g/mol, XLogP of -1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188135 is sourced from PubChem (CID 173188135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).