CID 173188423

C23H21Cl2NOSiZr — CID 173188423

IUPAC—
SMILESCC([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C2H5NO.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;1-2(3)4;;;/h1-10H;1-7H;1H3,(H2,3,4);2*1H;/q;-1;;;;+4/p-3
InChIKeyMPHSKKNCUQBLDT-UHFFFAOYSA-K
MW517.64 g/mol
LogP5.86
Rot. Bonds2

About CID 173188423

CID 173188423 (PubChem CID 173188423) has the molecular formula C23H21Cl2NOSiZr and a molecular weight of 517.64 g/mol.

Molecular Properties

Compound NameCID 173188423
PubChem CID173188423
Molecular FormulaC23H21Cl2NOSiZr
Molecular Weight517.64 g/mol
Exact Mass514.98
IUPAC Name—
SMILESCC([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C9H7.C2H5NO.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;1-2(3)4;;;/h1-10H;1-7H;1H3,(H2,3,4);2*1H;/q;-1;;;;+4/p-3
InChIKeyMPHSKKNCUQBLDT-UHFFFAOYSA-K
XLogP5.86
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.86
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'}

Analyze CID 173188423 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173221836
CID 173221836
CID 173187695
CID 173187695
CID 173188189
CID 173188189
CID 173187656
CID 173187656
CID 173187713
CID 173187713
CID 173187790
CID 173187790
CID 173187682
CID 173187682
CID 173008523
CID 173008523
CID 173187715
CID 173187715
CID 173267567
CID 173267567
CID 173237214
CID 173237214
CID 158657616
CID 158657616

Frequently Asked Questions

What is the IUPAC name of CID 173188423?
The IUPAC name of CID 173188423 (CID 173188423) is not available.
What is the SMILES notation for CID 173188423?
The canonical SMILES for CID 173188423 is CC([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173188423?
The InChIKey is MPHSKKNCUQBLDT-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10Si.C9H7.C2H5NO.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;1-2(3)4;;;/h1-10H;1-7H;1H3,(H2,3,4);2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173188423?
CID 173188423 has a molecular weight of 517.64 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188423 is sourced from PubChem (CID 173188423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).