CID 173068473

C52H64Cl2SiZr — CID 173068473

IUPAC—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-21(13-11-19)23-9-7-8-22-16-20(17-24(22)23)18-25(2)14-5-4-6-15-25;1-3-2;;;/h2*7-13,16-17H,3-6,14-15,18H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBKPFTAEJQSFJY-UHFFFAOYSA-L
MW879.30 g/mol
LogP16.77
Rot. Bonds8

About CID 173068473

CID 173068473 (PubChem CID 173068473) has the molecular formula C52H64Cl2SiZr and a molecular weight of 879.30 g/mol.

Molecular Properties

Compound NameCID 173068473
PubChem CID173068473
Molecular FormulaC52H64Cl2SiZr
Molecular Weight879.30 g/mol
Exact Mass876.32
IUPAC Name—
SMILESCCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-21(13-11-19)23-9-7-8-22-16-20(17-24(22)23)18-25(2)14-5-4-6-15-25;1-3-2;;;/h2*7-13,16-17H,3-6,14-15,18H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBKPFTAEJQSFJY-UHFFFAOYSA-L
XLogP16.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.30
LogP ≤ 516.77
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 173068527
CID 173068527
CID 173068302
CID 173068302
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
CID 173068361
CID 173068361
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclohexyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158640964
CID 173088115
CID 173088115
CID 173072952
CID 173072952
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclopentyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158546048
CID 87381647
CID 87381647
CID 173068228
CID 173068228
CID 87381728
CID 87381728
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662

Frequently Asked Questions

What is the IUPAC name of CID 173068473?
The IUPAC name of CID 173068473 (CID 173068473) is not available.
What is the SMILES notation for CID 173068473?
The canonical SMILES for CID 173068473 is CCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(CC4(C)CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068473?
The InChIKey is VBKPFTAEJQSFJY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-21(13-11-19)23-9-7-8-22-16-20(17-24(22)23)18-25(2)14-5-4-6-15-25;1-3-2;;;/h2*7-13,16-17H,3-6,14-15,18H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173068473?
CID 173068473 has a molecular weight of 879.30 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068473 is sourced from PubChem (CID 173068473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).