CID 87398743

C44H38Cl2SiZr-4 — CID 87398743

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1
InChIInChI=1S/2C21H15.2CH3.2ClH.Si.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;;;;;;/h2*1-15H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeySVAXEZVGTJDNDY-UHFFFAOYSA-N
MW757.00 g/mol
LogP13.15
Rot. Bonds4

About CID 87398743

CID 87398743 (PubChem CID 87398743) has the molecular formula C44H38Cl2SiZr-4 and a molecular weight of 757.00 g/mol.

Molecular Properties

Compound NameCID 87398743
PubChem CID87398743
Molecular FormulaC44H38Cl2SiZr-4
Molecular Weight757.00 g/mol
Exact Mass754.12
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1
InChIInChI=1S/2C21H15.2CH3.2ClH.Si.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;;;;;;/h2*1-15H;2*1H3;2*1H;;/q4*-1;;;;
InChIKeySVAXEZVGTJDNDY-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 513.15
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

bis(dimethylsilylidenezirconium(2+));tetrakis(2,4-diphenyl-1H-inden-1-ide);dichloride
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CID 87398746
CID 87398746
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CID 176896132
bis(dimethylsilylidenehafnium(2+));bis(2,4-diphenyl-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 22251028
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)thiophene);zirconium(4+);dichloride
CID 18420801
CID 173190105
CID 173190105
CID 87823190
CID 87823190
CID 87982434
CID 87982434
CID 173284099
CID 173284099
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664

Frequently Asked Questions

What is the IUPAC name of CID 87398743?
The IUPAC name of CID 87398743 (CID 87398743) is not available.
What is the SMILES notation for CID 87398743?
The canonical SMILES for CID 87398743 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)cccc3[cH-]2)cc1.
What is the InChIKey of CID 87398743?
The InChIKey is SVAXEZVGTJDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15.2CH3.2ClH.Si.Zr/c2*1-3-8-16(9-4-1)19-14-18-12-7-13-20(21(18)15-19)17-10-5-2-6-11-17;;;;;;/h2*1-15H;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87398743?
CID 87398743 has a molecular weight of 757.00 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87398743 is sourced from PubChem (CID 87398743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).