bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide

C22H30Br2Zr — CID 159388221

IUPACbis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
SMILESCC1=CC(C)=C2[CH-]CCC2C1.CC1=CC(C)=C2[CH-]CCC2C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C11H15.2BrH.Zr/c2*1-8-6-9(2)11-5-3-4-10(11)7-8;;;/h2*5-6,10H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUUBWHXRNMXOZAF-UHFFFAOYSA-L
MW545.51 g/mol
LogP0.54
Rot. Bonds

About bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide

bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide (PubChem CID 159388221) has the molecular formula C22H30Br2Zr and a molecular weight of 545.51 g/mol. Its IUPAC name is bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
PubChem CID159388221
Molecular FormulaC22H30Br2Zr
Molecular Weight545.51 g/mol
Exact Mass541.98
IUPAC Namebis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
SMILESCC1=CC(C)=C2[CH-]CCC2C1.CC1=CC(C)=C2[CH-]CCC2C1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C11H15.2BrH.Zr/c2*1-8-6-9(2)11-5-3-4-10(11)7-8;;;/h2*5-6,10H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUUBWHXRNMXOZAF-UHFFFAOYSA-L
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide with MolForge

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Related Compounds

5,7-dimethyl-2,3,3a,4-tetrahydro-1H-indene
CID 140627112
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CID 157445744
1-fluoro-6-[(1R)-2-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl]-2,4-dimethylcyclohexa-1,3-diene
CID 71028663
1,6-dimethyl-3-methylidenecycloheptene
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3,5-dimethylcyclohept-2-en-1-one
CID 170694473
CID 172847750
CID 172847750
(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane
CID 154163824
1-methyl-5-[2-(3-methylcyclohex-3-en-1-yl)propan-2-yl]cyclohexene
CID 59720725
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
(5R)-3-methyl-5-propan-2-ylcyclopent-2-en-1-one
CID 130737248
7-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 51031307
1,5-dimethylcyclohexene
CID 520362

Frequently Asked Questions

What is the IUPAC name of bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The IUPAC name of bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide (CID 159388221) is bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide.
What is the SMILES notation for bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The canonical SMILES for bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide is CC1=CC(C)=C2[CH-]CCC2C1.CC1=CC(C)=C2[CH-]CCC2C1.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
The InChIKey is UUBWHXRNMXOZAF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15.2BrH.Zr/c2*1-8-6-9(2)11-5-3-4-10(11)7-8;;;/h2*5-6,10H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide?
bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide has a molecular weight of 545.51 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide is sourced from PubChem (CID 159388221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).