bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide

C22H30Br2Zr — CID 158135805

IUPACbis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESC[C-]1C2=CC=CCC2CC1C.C[C-]1C2=CC=CCC2CC1C.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C11H15.2BrH.Zr/c2*1-8-7-10-5-3-4-6-11(10)9(8)2;;;/h2*3-4,6,8,10H,5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOXPGEXLWDKYGOC-UHFFFAOYSA-L
MW545.51 g/mol
LogP0.25
Rot. Bonds

About bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide

bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (PubChem CID 158135805) has the molecular formula C22H30Br2Zr and a molecular weight of 545.51 g/mol. Its IUPAC name is bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
PubChem CID158135805
Molecular FormulaC22H30Br2Zr
Molecular Weight545.51 g/mol
Exact Mass541.98
IUPAC Namebis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESC[C-]1C2=CC=CCC2CC1C.C[C-]1C2=CC=CCC2CC1C.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C11H15.2BrH.Zr/c2*1-8-7-10-5-3-4-6-11(10)9(8)2;;;/h2*3-4,6,8,10H,5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOXPGEXLWDKYGOC-UHFFFAOYSA-L
XLogP0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 157257314
bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
CID 154115178
bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 162191169
bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158328442
1-cyclopenta-2,4-dien-1-yl-2-methyl-2,3,3a,4-tetrahydro-1H-indene
CID 140970870
2-methyl-2,3,3a,4-tetrahydroindol-1-ide
CID 19835384
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
CID 159694847
2a,3,7,7a,8,8a-hexahydrocyclobuta[b]naphthalene
CID 173279246
CID 172847750
CID 172847750
2,3,3a,4-tetrahydro-1H-inden-1-yl(dimethyl)silane
CID 150074036
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 162242567
3-methyl-7,7a-dihydro-1H-indene
CID 90996575

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The IUPAC name of bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (CID 158135805) is bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.
What is the SMILES notation for bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The canonical SMILES for bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is C[C-]1C2=CC=CCC2CC1C.C[C-]1C2=CC=CCC2CC1C.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The InChIKey is OXPGEXLWDKYGOC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15.2BrH.Zr/c2*1-8-7-10-5-3-4-6-11(10)9(8)2;;;/h2*3-4,6,8,10H,5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide has a molecular weight of 545.51 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is sourced from PubChem (CID 158135805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).