bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium

C34H60Cl2O2Si2Zr-4 — CID 59879657

IUPACbis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium
SMILESCl[Zr]Cl.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH3-].[CH3-]
InChIInChI=1S/2C16H27OSi.2CH3.2ClH.Zr/c2*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;/h2*7-10,12-15H,1,11H2,2-6H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyYSNMXTFJAFTNLA-UHFFFAOYSA-L
MW719.15 g/mol
LogP11.46
Rot. Bonds4

About bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium

bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium (PubChem CID 59879657) has the molecular formula C34H60Cl2O2Si2Zr-4 and a molecular weight of 719.15 g/mol. Its IUPAC name is bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium.

Molecular Properties

Compound Namebis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium
PubChem CID59879657
Molecular FormulaC34H60Cl2O2Si2Zr-4
Molecular Weight719.15 g/mol
Exact Mass716.26
IUPAC Namebis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium
SMILESCl[Zr]Cl.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH3-].[CH3-]
InChIInChI=1S/2C16H27OSi.2CH3.2ClH.Zr/c2*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;/h2*7-10,12-15H,1,11H2,2-6H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyYSNMXTFJAFTNLA-UHFFFAOYSA-L
XLogP11.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.15
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium?
The IUPAC name of bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium (CID 59879657) is bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium.
What is the SMILES notation for bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium?
The canonical SMILES for bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium is Cl[Zr]Cl.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH2-]C1CC(O[Si](C)(C)C(C)(C)C)C2C=CC=CC12.[CH3-].[CH3-].
What is the InChIKey of bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium?
The InChIKey is YSNMXTFJAFTNLA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H27OSi.2CH3.2ClH.Zr/c2*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;/h2*7-10,12-15H,1,11H2,2-6H3;2*1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium?
bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium has a molecular weight of 719.15 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;dichlorozirconium is sourced from PubChem (CID 59879657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).