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

C26H38Br2Zr — CID 162191169

IUPACbis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESCCCC[C-]1CCC2CC=CC=C12.CCCC[C-]1CCC2CC=CC=C12.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C13H19.2BrH.Zr/c2*1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h2*4-5,8,12H,2-3,6-7,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFVHYCAQOECHWAQ-UHFFFAOYSA-L
MW601.62 g/mol
LogP2.10
Rot. Bonds6

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

bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (PubChem CID 162191169) has the molecular formula C26H38Br2Zr and a molecular weight of 601.62 g/mol. Its IUPAC name is bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
PubChem CID162191169
Molecular FormulaC26H38Br2Zr
Molecular Weight601.62 g/mol
Exact Mass598.04
IUPAC Namebis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
SMILESCCCC[C-]1CCC2CC=CC=C12.CCCC[C-]1CCC2CC=CC=C12.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C13H19.2BrH.Zr/c2*1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h2*4-5,8,12H,2-3,6-7,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFVHYCAQOECHWAQ-UHFFFAOYSA-L
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.62
LogP ≤ 52.10
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-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158328442
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
CID 172847750
CID 172847750
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 159960926
1-butyl-3,4,4a,5-tetrahydro-2H-quinoline
CID 70628816
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(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
CID 157263207
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 159527380
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
CID 159694847
1-decyl-3,4,4a,5-tetrahydro-2H-quinoline
CID 151860733

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The IUPAC name of bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide (CID 162191169) is bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide.
What is the SMILES notation for bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The canonical SMILES for bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is CCCC[C-]1CCC2CC=CC=C12.CCCC[C-]1CCC2CC=CC=C12.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
The InChIKey is FVHYCAQOECHWAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H19.2BrH.Zr/c2*1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;;;/h2*4-5,8,12H,2-3,6-7,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide?
bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide has a molecular weight of 601.62 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide is sourced from PubChem (CID 162191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).