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

C30H42Br2Zr — CID 158328442

IUPACbis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESC1=CCC2CC[C-](C3CCCCC3)C2=C1.C1=CCC2CC[C-](C3CCCCC3)C2=C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C15H21.2BrH.Zr/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*4-5,9,12-13H,1-3,6-8,10-11H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyZLZFIZWTESRYAS-UHFFFAOYSA-L
MW653.70 g/mol
LogP2.88
Rot. Bonds2

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

bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (PubChem CID 158328442) has the molecular formula C30H42Br2Zr and a molecular weight of 653.70 g/mol. Its IUPAC name is bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
PubChem CID158328442
Molecular FormulaC30H42Br2Zr
Molecular Weight653.70 g/mol
Exact Mass650.07
IUPAC Namebis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESC1=CCC2CC[C-](C3CCCCC3)C2=C1.C1=CCC2CC[C-](C3CCCCC3)C2=C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C15H21.2BrH.Zr/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*4-5,9,12-13H,1-3,6-8,10-11H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyZLZFIZWTESRYAS-UHFFFAOYSA-L
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.70
LogP ≤ 52.88
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

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(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
CID 159694847
bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158135805
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 162242567
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 159960926
3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 160652383
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 159527380
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
CID 157263207
zinc;2,3,3a,4-tetrahydro-1H-inden-1-ide;dichloride
CID 172750129
2-cyclohexylcyclohexa-2,4-dien-1-ol
CID 173193560
CID 172847750
CID 172847750

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The IUPAC name of bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (CID 158328442) is bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.
What is the SMILES notation for bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The canonical SMILES for bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is C1=CCC2CC[C-](C3CCCCC3)C2=C1.C1=CCC2CC[C-](C3CCCCC3)C2=C1.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The InChIKey is ZLZFIZWTESRYAS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H21.2BrH.Zr/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*4-5,9,12-13H,1-3,6-8,10-11H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide has a molecular weight of 653.70 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is sourced from PubChem (CID 158328442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).