CID 173187715

C20H23Cl2NOSiZr — CID 173187715

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(C([NH-])=O)c1.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H11NO.C9H7.C2H6Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyKSJRQGFPTSVFAB-UHFFFAOYSA-K
MW483.63 g/mol
LogP7.22
Rot. Bonds1

About CID 173187715

CID 173187715 (PubChem CID 173187715) has the molecular formula C20H23Cl2NOSiZr and a molecular weight of 483.63 g/mol.

Molecular Properties

Compound NameCID 173187715
PubChem CID173187715
Molecular FormulaC20H23Cl2NOSiZr
Molecular Weight483.63 g/mol
Exact Mass481.00
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(C([NH-])=O)c1.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H11NO.C9H7.C2H6Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyKSJRQGFPTSVFAB-UHFFFAOYSA-K
XLogP7.22
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 57.22
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173187715?
The IUPAC name of CID 173187715 (CID 173187715) is not available.
What is the SMILES notation for CID 173187715?
The canonical SMILES for CID 173187715 is C[Si]C.Cc1cc(C)cc(C([NH-])=O)c1.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187715?
The InChIKey is KSJRQGFPTSVFAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H11NO.C9H7.C2H6Si.2ClH.Zr/c1-6-3-7(2)5-8(4-6)9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h3-5H,1-2H3,(H2,10,11);1-7H;1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187715?
CID 173187715 has a molecular weight of 483.63 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187715 is sourced from PubChem (CID 173187715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).