CID 160550047

C23H24Cl2FeSiZr-2 — CID 160550047

IUPAC—
SMILESCc1ccc[c-]1CCc1ccc[cH-]1.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C13H14.2C5H5.2ClH.Fe.Si.Zr/c1-11-5-4-8-13(11)10-9-12-6-2-3-7-12;2*1-2-4-5-3-1;;;;;/h2-8H,9-10H2,1H3;2*1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2
InChIKeyICFYTYNUTLUYGY-UHFFFAOYSA-L
MW546.51 g/mol
LogP-0.35
Rot. Bonds3

About CID 160550047

CID 160550047 (PubChem CID 160550047) has the molecular formula C23H24Cl2FeSiZr-2 and a molecular weight of 546.51 g/mol.

Molecular Properties

Compound NameCID 160550047
PubChem CID160550047
Molecular FormulaC23H24Cl2FeSiZr-2
Molecular Weight546.51 g/mol
Exact Mass543.94
IUPAC Name—
SMILESCc1ccc[c-]1CCc1ccc[cH-]1.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C13H14.2C5H5.2ClH.Fe.Si.Zr/c1-11-5-4-8-13(11)10-9-12-6-2-3-7-12;2*1-2-4-5-3-1;;;;;/h2-8H,9-10H2,1H3;2*1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2
InChIKeyICFYTYNUTLUYGY-UHFFFAOYSA-L
XLogP-0.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 5-0.35
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160550047?
The IUPAC name of CID 160550047 (CID 160550047) is not available.
What is the SMILES notation for CID 160550047?
The canonical SMILES for CID 160550047 is Cc1ccc[c-]1CCc1ccc[cH-]1.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of CID 160550047?
The InChIKey is ICFYTYNUTLUYGY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H14.2C5H5.2ClH.Fe.Si.Zr/c1-11-5-4-8-13(11)10-9-12-6-2-3-7-12;2*1-2-4-5-3-1;;;;;/h2-8H,9-10H2,1H3;2*1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2.
What are the key properties of CID 160550047?
CID 160550047 has a molecular weight of 546.51 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160550047 is sourced from PubChem (CID 160550047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).