CID 176896132

C40H42SiZr-6 — CID 176896132

IUPAC—
SMILES[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1
InChIInChI=1S/2C18H15.4CH3.Si.Zr/c2*1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;;;;;;/h2*1-8,11-13H,9-10H2;4*1H3;;/q6*-1;;
InChIKeyQYWKTVQERYEWLQ-UHFFFAOYSA-N
MW642.09 g/mol
LogP11.62
Rot. Bonds4

About CID 176896132

CID 176896132 (PubChem CID 176896132) has the molecular formula C40H42SiZr-6 and a molecular weight of 642.09 g/mol.

Molecular Properties

Compound NameCID 176896132
PubChem CID176896132
Molecular FormulaC40H42SiZr-6
Molecular Weight642.09 g/mol
Exact Mass640.21
IUPAC Name—
SMILES[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1
InChIInChI=1S/2C18H15.4CH3.Si.Zr/c2*1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;;;;;;/h2*1-8,11-13H,9-10H2;4*1H3;;/q6*-1;;
InChIKeyQYWKTVQERYEWLQ-UHFFFAOYSA-N
XLogP11.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.09
LogP ≤ 511.62
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(2-cyclohexyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
CID 150708646
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9-(2-cyclopropyl-1H-inden-1-id-4-yl)carbazole;2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 160878334
2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 157218925
CID 87398746
CID 87398746
CID 173175646
CID 173175646
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
CID 87381728
CID 87381728
CID 173168918
CID 173168918
CID 87993698
CID 87993698
CID 87381647
CID 87381647
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595

Frequently Asked Questions

What is the IUPAC name of CID 176896132?
The IUPAC name of CID 176896132 (CID 176896132) is not available.
What is the SMILES notation for CID 176896132?
The canonical SMILES for CID 176896132 is [CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(C4CC4)cc23)cc1.
What is the InChIKey of CID 176896132?
The InChIKey is QYWKTVQERYEWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15.4CH3.Si.Zr/c2*1-2-5-14(6-3-1)17-8-4-7-15-11-16(12-18(15)17)13-9-10-13;;;;;;/h2*1-8,11-13H,9-10H2;4*1H3;;/q6*-1;;.
What are the key properties of CID 176896132?
CID 176896132 has a molecular weight of 642.09 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176896132 is sourced from PubChem (CID 176896132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).