CID 173133652

C44H54Cl2Si2Zr — CID 173133652

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H27.C19H21Si.C2H6Si.2ClH.Zr/c1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;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;;;/h6,8-17H,5,7H2,1-4H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQZHZVUAKFQJDIA-UHFFFAOYSA-L
MW801.22 g/mol
LogP14.50
Rot. Bonds7

About CID 173133652

CID 173133652 (PubChem CID 173133652) has the molecular formula C44H54Cl2Si2Zr and a molecular weight of 801.22 g/mol.

Molecular Properties

Compound NameCID 173133652
PubChem CID173133652
Molecular FormulaC44H54Cl2Si2Zr
Molecular Weight801.22 g/mol
Exact Mass798.22
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H27.C19H21Si.C2H6Si.2ClH.Zr/c1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;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;;;/h6,8-17H,5,7H2,1-4H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQZHZVUAKFQJDIA-UHFFFAOYSA-L
XLogP14.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.22
LogP ≤ 514.50
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

CID 173133607
CID 173133607
dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 161008419
4-(4-butan-2-ylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 160692321
CID 173124274
CID 173124274
CID 173134566
CID 173134566
CID 173133885
CID 173133885
CID 159391695
CID 159391695
CID 173133926
CID 173133926
CID 173103967
CID 173103967
CID 173098253
CID 173098253
CID 173088370
CID 173088370
CID 173072882
CID 173072882

Frequently Asked Questions

What is the IUPAC name of CID 173133652?
The IUPAC name of CID 173133652 (CID 173133652) is not available.
What is the SMILES notation for CID 173133652?
The canonical SMILES for CID 173133652 is CCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc([Si](C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133652?
The InChIKey is QZHZVUAKFQJDIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C19H21Si.C2H6Si.2ClH.Zr/c1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;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;;;/h6,8-17H,5,7H2,1-4H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133652?
CID 173133652 has a molecular weight of 801.22 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133652 is sourced from PubChem (CID 173133652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).