CID 173187695

C28H23Cl2NOSiZr — CID 173187695

IUPAC—
SMILESCl[Zr+2]Cl.[NH-]C(=O)c1ccccc1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C7H7NO.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;/h1-10H;1-7H;1-5H,(H2,8,9);2*1H;/q;-1;;;;+4/p-3
InChIKeyRSXJZZRSEHLOAG-UHFFFAOYSA-K
MW579.71 g/mol
LogP7.16
Rot. Bonds3

About CID 173187695

CID 173187695 (PubChem CID 173187695) has the molecular formula C28H23Cl2NOSiZr and a molecular weight of 579.71 g/mol.

Molecular Properties

Compound NameCID 173187695
PubChem CID173187695
Molecular FormulaC28H23Cl2NOSiZr
Molecular Weight579.71 g/mol
Exact Mass577.00
IUPAC Name—
SMILESCl[Zr+2]Cl.[NH-]C(=O)c1ccccc1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C7H7NO.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;/h1-10H;1-7H;1-5H,(H2,8,9);2*1H;/q;-1;;;;+4/p-3
InChIKeyRSXJZZRSEHLOAG-UHFFFAOYSA-K
XLogP7.16
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 57.16
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 173187695?
The IUPAC name of CID 173187695 (CID 173187695) is not available.
What is the SMILES notation for CID 173187695?
The canonical SMILES for CID 173187695 is Cl[Zr+2]Cl.[NH-]C(=O)c1ccccc1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187695?
The InChIKey is RSXJZZRSEHLOAG-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10Si.C9H7.C7H7NO.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;/h1-10H;1-7H;1-5H,(H2,8,9);2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187695?
CID 173187695 has a molecular weight of 579.71 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187695 is sourced from PubChem (CID 173187695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).