bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)

C20H26Zr — CID 154115178

IUPACbis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
SMILESC[C-]1CCC2CC=CC=C12.C[C-]1CCC2CC=CC=C12.[Zr+2]
InChIInChI=1S/2C10H13.Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;/h2*2-3,5,9H,4,6-7H2,1H3;/q2*-1;+2
InChIKeyVGRCISQRTLNUOT-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.75
Rot. Bonds

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

bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+) (PubChem CID 154115178) has the molecular formula C20H26Zr and a molecular weight of 357.65 g/mol. Its IUPAC name is bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+).

Molecular Properties

Compound Namebis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
PubChem CID154115178
Molecular FormulaC20H26Zr
Molecular Weight357.65 g/mol
Exact Mass356.11
IUPAC Namebis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
SMILESC[C-]1CCC2CC=CC=C12.C[C-]1CCC2CC=CC=C12.[Zr+2]
InChIInChI=1S/2C10H13.Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;/h2*2-3,5,9H,4,6-7H2,1H3;/q2*-1;+2
InChIKeyVGRCISQRTLNUOT-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.75
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-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 162191169
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CID 158328442
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
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-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
zinc;2,3,3a,4-tetrahydro-1H-inden-1-ide;dichloride
CID 172750129
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
2,3,3a,4-tetrahydro-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(2+)
CID 151210146

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)?
The IUPAC name of bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+) (CID 154115178) is bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+).
What is the SMILES notation for bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)?
The canonical SMILES for bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+) is C[C-]1CCC2CC=CC=C12.C[C-]1CCC2CC=CC=C12.[Zr+2].
What is the InChIKey of bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)?
The InChIKey is VGRCISQRTLNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13.Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;/h2*2-3,5,9H,4,6-7H2,1H3;/q2*-1;+2.
What are the key properties of bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)?
bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+) has a molecular weight of 357.65 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+) is sourced from PubChem (CID 154115178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).