CID 87473898

C48H66Cl2Si3Zr-4 — CID 87473898

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H29Si.2CH3.2ClH.Si.Zr/c2*1-23(2,3)20-12-10-18(11-13-20)21-9-7-8-19-14-17(15-22(19)21)16-24(4,5)6;;;;;;/h2*7-15H,16H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCYMQIUIFFZBZIT-UHFFFAOYSA-N
MW889.44 g/mol
LogP15.25
Rot. Bonds6

About CID 87473898

CID 87473898 (PubChem CID 87473898) has the molecular formula C48H66Cl2Si3Zr-4 and a molecular weight of 889.44 g/mol.

Molecular Properties

Compound NameCID 87473898
PubChem CID87473898
Molecular FormulaC48H66Cl2Si3Zr-4
Molecular Weight889.44 g/mol
Exact Mass886.29
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H29Si.2CH3.2ClH.Si.Zr/c2*1-23(2,3)20-12-10-18(11-13-20)21-9-7-8-19-14-17(15-22(19)21)16-24(4,5)6;;;;;;/h2*7-15H,16H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCYMQIUIFFZBZIT-UHFFFAOYSA-N
XLogP15.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.44
LogP ≤ 515.25
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 87508406
CID 87508406
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
CID 87323249
CID 87323249
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
CID 87935572
CID 87935572
CID 87935613
CID 87935613
CID 87633332
CID 87633332
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
CID 87476439
CID 87476439
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
CID 87398746
CID 87398746

Frequently Asked Questions

What is the IUPAC name of CID 87473898?
The IUPAC name of CID 87473898 (CID 87473898) is not available.
What is the SMILES notation for CID 87473898?
The canonical SMILES for CID 87473898 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(C[Si](C)(C)C)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87473898?
The InChIKey is CYMQIUIFFZBZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29Si.2CH3.2ClH.Si.Zr/c2*1-23(2,3)20-12-10-18(11-13-20)21-9-7-8-19-14-17(15-22(19)21)16-24(4,5)6;;;;;;/h2*7-15H,16H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87473898?
CID 87473898 has a molecular weight of 889.44 g/mol, XLogP of 15.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87473898 is sourced from PubChem (CID 87473898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).