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

C68H120Cl4O4Si4Zr2-8 — CID 162280150

IUPACtetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)
SMILESCl[Zr]Cl.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.[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-].[CH3-].[CH3-]
InChIInChI=1S/4C16H27OSi.4CH3.4ClH.2Zr/c4*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;;;;;;/h4*7-10,12-15H,1,11H2,2-6H3;4*1H3;4*1H;;/q8*-1;;;;;2*+2/p-4
InChIKeyPRBGZWMTPNGSBF-UHFFFAOYSA-J
MW1438.31 g/mol
LogP22.91
Rot. Bonds8

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

tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium) (PubChem CID 162280150) has the molecular formula C68H120Cl4O4Si4Zr2-8 and a molecular weight of 1438.31 g/mol. Its IUPAC name is tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium).

Molecular Properties

Compound Nametetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)
PubChem CID162280150
Molecular FormulaC68H120Cl4O4Si4Zr2-8
Molecular Weight1438.31 g/mol
Exact Mass1432.52
IUPAC Nametetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)
SMILESCl[Zr]Cl.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.[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-].[CH3-].[CH3-]
InChIInChI=1S/4C16H27OSi.4CH3.4ClH.2Zr/c4*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;;;;;;/h4*7-10,12-15H,1,11H2,2-6H3;4*1H3;4*1H;;/q8*-1;;;;;2*+2/p-4
InChIKeyPRBGZWMTPNGSBF-UHFFFAOYSA-J
XLogP22.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.31
LogP ≤ 522.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)?
The IUPAC name of tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium) (CID 162280150) is tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium).
What is the SMILES notation for tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)?
The canonical SMILES for tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium) is Cl[Zr]Cl.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.[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-].[CH3-].[CH3-].
What is the InChIKey of tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)?
The InChIKey is PRBGZWMTPNGSBF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H27OSi.4CH3.4ClH.2Zr/c4*1-12-11-15(14-10-8-7-9-13(12)14)17-18(5,6)16(2,3)4;;;;;;;;;;/h4*7-10,12-15H,1,11H2,2-6H3;4*1H3;4*1H;;/q8*-1;;;;;2*+2/p-4.
What are the key properties of tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium)?
tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium) has a molecular weight of 1438.31 g/mol, XLogP of 22.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(tert-butyl-[(3-methanidyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)oxy]-dimethylsilane);carbanide;bis(dichlorozirconium) is sourced from PubChem (CID 162280150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).