bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide

C18H22Br2Zr — CID 159694847

IUPACbis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C9H11.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyVWWRFRIKKFCKSY-UHFFFAOYSA-L
MW489.41 g/mol
LogP-1.02
Rot. Bonds

About bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide (PubChem CID 159694847) has the molecular formula C18H22Br2Zr and a molecular weight of 489.41 g/mol. Its IUPAC name is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
PubChem CID159694847
Molecular FormulaC18H22Br2Zr
Molecular Weight489.41 g/mol
Exact Mass485.91
IUPAC Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C9H11.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyVWWRFRIKKFCKSY-UHFFFAOYSA-L
XLogP-1.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 5-1.02
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

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CID 173097962
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Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide (CID 159694847) is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide.
What is the SMILES notation for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The canonical SMILES for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The InChIKey is VWWRFRIKKFCKSY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide has a molecular weight of 489.41 g/mol, XLogP of -1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide is sourced from PubChem (CID 159694847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).