bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)

C29H37Si2Zr — CID 174985853

IUPACbis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)
SMILESC[Si](C)(C)C1=[C-]CC=C1.C[Si](C)(C)C1=[C-]CC=C1.[Zr+3].c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/C13H11.2C8H13Si.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;/h1-11H;2*4,6H,5H2,1-3H3;/q3*-1;+3
InChIKeyAAJCYNDONWKHRN-UHFFFAOYSA-N
MW533.01 g/mol
LogP8.39
Rot. Bonds4

About bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)

bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+) (PubChem CID 174985853) has the molecular formula C29H37Si2Zr and a molecular weight of 533.01 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+).

Molecular Properties

Compound Namebis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)
PubChem CID174985853
Molecular FormulaC29H37Si2Zr
Molecular Weight533.01 g/mol
Exact Mass531.15
IUPAC Namebis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)
SMILESC[Si](C)(C)C1=[C-]CC=C1.C[Si](C)(C)C1=[C-]CC=C1.[Zr+3].c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/C13H11.2C8H13Si.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;/h1-11H;2*4,6H,5H2,1-3H3;/q3*-1;+3
InChIKeyAAJCYNDONWKHRN-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 58.39
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

cyclopenta-1,4-dien-1-yl(trimethyl)silane;ruthenium(1+)
CID 174573156
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);nickel(2+)
CID 140556660
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);zirconium(4+);dichloride
CID 57351468
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);hydride;samarium
CID 173206877
cyclopenta-1,4-dien-1-yl(trimethyl)silane;9H-fluoren-9-ide;zirconium(2+)
CID 174666517
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
CID 87146644
lithium tert-butyl-cyclopenta-1,4-dien-1-yl-dimethylsilane
CID 18347364
bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-methylmethanamine);hafnium(4+);dichloride
CID 87839436
2-cyclopenta-1,4-dien-1-ylpropan-2-ylbenzene;vanadium;trihydrochloride
CID 173225803
CID 173068187
CID 173068187
phenylmethylbenzene;titanium(3+);dichloride
CID 175029048
tert-butyl-cyclopenta-1,4-dien-1-yl-dimethylsilane;zirconium;dihydrochloride
CID 87316415

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)?
The IUPAC name of bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+) (CID 174985853) is bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+).
What is the SMILES notation for bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)?
The canonical SMILES for bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+) is C[Si](C)(C)C1=[C-]CC=C1.C[Si](C)(C)C1=[C-]CC=C1.[Zr+3].c1ccc([CH-]c2ccccc2)cc1.
What is the InChIKey of bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)?
The InChIKey is AAJCYNDONWKHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11.2C8H13Si.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;/h1-11H;2*4,6H,5H2,1-3H3;/q3*-1;+3.
What are the key properties of bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)?
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+) has a molecular weight of 533.01 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+) is sourced from PubChem (CID 174985853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).