CID 173016283

C58H64Cl2SiZr — CID 173016283

IUPAC—
SMILESCCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H29.C2H6Si.2ClH.Zr/c2*1-2-3-4-5-8-13-22-20-27-25(23-14-9-6-10-15-23)18-19-26(28(27)21-22)24-16-11-7-12-17-24;1-3-2;;;/h2*6-7,9-12,14-21H,2-5,8,13H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAXENYXBOANNVGD-UHFFFAOYSA-L
MW951.37 g/mol
LogP18.97
Rot. Bonds16

About CID 173016283

CID 173016283 (PubChem CID 173016283) has the molecular formula C58H64Cl2SiZr and a molecular weight of 951.37 g/mol.

Molecular Properties

Compound NameCID 173016283
PubChem CID173016283
Molecular FormulaC58H64Cl2SiZr
Molecular Weight951.37 g/mol
Exact Mass948.32
IUPAC Name—
SMILESCCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H29.C2H6Si.2ClH.Zr/c2*1-2-3-4-5-8-13-22-20-27-25(23-14-9-6-10-15-23)18-19-26(28(27)21-22)24-16-11-7-12-17-24;1-3-2;;;/h2*6-7,9-12,14-21H,2-5,8,13H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAXENYXBOANNVGD-UHFFFAOYSA-L
XLogP18.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.37
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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CID 173072952
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
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CID 173178358
CID 173178358
CID 87142176
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CID 173027512
CID 173027512
CID 173192486
CID 173192486
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CID 173177906
dimethylsilylidenezirconium(2+);bis(4,7-diphenyl-2-(2-phenylethyl)-1H-inden-1-ide);dichloride
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CID 173177988
CID 173177988

Frequently Asked Questions

What is the IUPAC name of CID 173016283?
The IUPAC name of CID 173016283 (CID 173016283) is not available.
What is the SMILES notation for CID 173016283?
The canonical SMILES for CID 173016283 is CCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.CCCCCCCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173016283?
The InChIKey is AXENYXBOANNVGD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H29.C2H6Si.2ClH.Zr/c2*1-2-3-4-5-8-13-22-20-27-25(23-14-9-6-10-15-23)18-19-26(28(27)21-22)24-16-11-7-12-17-24;1-3-2;;;/h2*6-7,9-12,14-21H,2-5,8,13H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173016283?
CID 173016283 has a molecular weight of 951.37 g/mol, XLogP of 18.97, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016283 is sourced from PubChem (CID 173016283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).