CID 158657616

C34H26Cl2SiZr — CID 158657616

IUPAC—
SMILES[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;1-7H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyZXJQKWUBLMEVQL-UHFFFAOYSA-L
MW624.80 g/mol
LogP1.62
Rot. Bonds2

About CID 158657616

CID 158657616 (PubChem CID 158657616) has the molecular formula C34H26Cl2SiZr and a molecular weight of 624.80 g/mol.

Molecular Properties

Compound NameCID 158657616
PubChem CID158657616
Molecular FormulaC34H26Cl2SiZr
Molecular Weight624.80 g/mol
Exact Mass622.02
IUPAC Name—
SMILES[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C9H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;1-7H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyZXJQKWUBLMEVQL-UHFFFAOYSA-L
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158657616 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158657616?
The IUPAC name of CID 158657616 (CID 158657616) is not available.
What is the SMILES notation for CID 158657616?
The canonical SMILES for CID 158657616 is [Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 158657616?
The InChIKey is ZXJQKWUBLMEVQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H10Si.C9H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H;1-10H;1-7H;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 158657616?
CID 158657616 has a molecular weight of 624.80 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158657616 is sourced from PubChem (CID 158657616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).