benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride

C33H38Cl2SiZr-4 — CID 173282708

IUPACbenzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.[CH3-].[SiH2]=[Zr].[c-]1ccccc1
InChIInChI=1S/2C13H13.C6H5.CH3.2ClH.H2Si.Zr/c2*1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-2-4-6-5-3-1;;;;;/h2*3-7,9-10H,1-2H3;1-5H;1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyRCHVGJMSERKUQU-UHFFFAOYSA-N
MW624.88 g/mol
LogP8.80
Rot. Bonds2

About benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride

benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride (PubChem CID 173282708) has the molecular formula C33H38Cl2SiZr-4 and a molecular weight of 624.88 g/mol. Its IUPAC name is benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebenzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride
PubChem CID173282708
Molecular FormulaC33H38Cl2SiZr-4
Molecular Weight624.88 g/mol
Exact Mass622.12
IUPAC Namebenzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.[CH3-].[SiH2]=[Zr].[c-]1ccccc1
InChIInChI=1S/2C13H13.C6H5.CH3.2ClH.H2Si.Zr/c2*1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-2-4-6-5-3-1;;;;;/h2*3-7,9-10H,1-2H3;1-5H;1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyRCHVGJMSERKUQU-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.88
LogP ≤ 58.80
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

(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
CID 87777027
tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 21261189
bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
CID 87466691
bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
CID 87466525
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87466253
carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride
CID 173283750
benzene;carbanide;toluene;tungsten(2+)
CID 143728683
tetrakis(1-(3,5-dimethylcyclopenta-1,4-dien-1-yl)-2-fluorobenzene);bis(dimethylsilylidenehafnium(2+));dihydrochloride
CID 173283517
CID 21261332
CID 21261332
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)
CID 173138283
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride
CID 173474760

Frequently Asked Questions

What is the IUPAC name of benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride?
The IUPAC name of benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride (CID 173282708) is benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride.
What is the SMILES notation for benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride?
The canonical SMILES for benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride is CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.[CH3-].[SiH2]=[Zr].[c-]1ccccc1.
What is the InChIKey of benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride?
The InChIKey is RCHVGJMSERKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13.C6H5.CH3.2ClH.H2Si.Zr/c2*1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-2-4-6-5-3-1;;;;;/h2*3-7,9-10H,1-2H3;1-5H;1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride?
benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride has a molecular weight of 624.88 g/mol, XLogP of 8.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173282708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).