CID 173133772

C46H56Cl2Si2Zr — CID 173133772

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C19H21Si.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAFODQYICFFINLT-UHFFFAOYSA-L
MW827.26 g/mol
LogP14.81
Rot. Bonds4

About CID 173133772

CID 173133772 (PubChem CID 173133772) has the molecular formula C46H56Cl2Si2Zr and a molecular weight of 827.26 g/mol.

Molecular Properties

Compound NameCID 173133772
PubChem CID173133772
Molecular FormulaC46H56Cl2Si2Zr
Molecular Weight827.26 g/mol
Exact Mass824.23
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C19H21Si.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAFODQYICFFINLT-UHFFFAOYSA-L
XLogP14.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.26
LogP ≤ 514.81
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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Frequently Asked Questions

What is the IUPAC name of CID 173133772?
The IUPAC name of CID 173133772 (CID 173133772) is not available.
What is the SMILES notation for CID 173133772?
The canonical SMILES for CID 173133772 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133772?
The InChIKey is AFODQYICFFINLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29.C19H21Si.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133772?
CID 173133772 has a molecular weight of 827.26 g/mol, XLogP of 14.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133772 is sourced from PubChem (CID 173133772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).