CID 173313790

C37H39Cl2SiZr — CID 173313790

IUPAC—
SMILESCC.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C17H15.C2H6.CH3Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;2*1-2;;;/h2*3-12H,2H2,1H3;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyVGMAGUPSGZVTAG-UHFFFAOYSA-L
MW673.94 g/mol
LogP4.81
Rot. Bonds4

About CID 173313790

CID 173313790 (PubChem CID 173313790) has the molecular formula C37H39Cl2SiZr and a molecular weight of 673.94 g/mol.

Molecular Properties

Compound NameCID 173313790
PubChem CID173313790
Molecular FormulaC37H39Cl2SiZr
Molecular Weight673.94 g/mol
Exact Mass671.12
IUPAC Name—
SMILESCC.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C17H15.C2H6.CH3Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;2*1-2;;;/h2*3-12H,2H2,1H3;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyVGMAGUPSGZVTAG-UHFFFAOYSA-L
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.94
LogP ≤ 54.81
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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Related Compounds

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dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
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dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
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carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
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dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
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Frequently Asked Questions

What is the IUPAC name of CID 173313790?
The IUPAC name of CID 173313790 (CID 173313790) is not available.
What is the SMILES notation for CID 173313790?
The canonical SMILES for CID 173313790 is CC.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173313790?
The InChIKey is VGMAGUPSGZVTAG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.C2H6.CH3Si.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;2*1-2;;;/h2*3-12H,2H2,1H3;1-2H3;1H3;2*1H;/q2*-1;;;;;+4/p-2.
What are the key properties of CID 173313790?
CID 173313790 has a molecular weight of 673.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173313790 is sourced from PubChem (CID 173313790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).