3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium

C19H25Zr- — CID 173279670

IUPAC3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium
SMILESC=C(C)C(=C)C.CC(C)(C)c1c[cH-]c2ccccc12.[Zr]
InChIInChI=1S/C13H15.C6H10.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-5(2)6(3)4;/h4-9H,1-3H3;1,3H2,2,4H3;/q-1;;
InChIKeyWBULZXMGIWYZLU-UHFFFAOYSA-N
MW344.63 g/mol
LogP5.99
Rot. Bonds1

About 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium

3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium (PubChem CID 173279670) has the molecular formula C19H25Zr- and a molecular weight of 344.63 g/mol. Its IUPAC name is 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium.

Molecular Properties

Compound Name3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium
PubChem CID173279670
Molecular FormulaC19H25Zr-
Molecular Weight344.63 g/mol
Exact Mass343.10
IUPAC Name3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium
SMILESC=C(C)C(=C)C.CC(C)(C)c1c[cH-]c2ccccc12.[Zr]
InChIInChI=1S/C13H15.C6H10.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-5(2)6(3)4;/h4-9H,1-3H3;1,3H2,2,4H3;/q-1;;
InChIKeyWBULZXMGIWYZLU-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18965620
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87718307
1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;dimethylsilylidenehafnium(2+);dichloride
CID 18965641
3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
CID 152512342
2-tert-butylphenol;2-methylprop-1-ene
CID 160954539
2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 158120909
bis(3-methyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18474436
hafnium;3-methyl-1H-inden-1-ide;dichloride
CID 89420354
CID 87715049
CID 87715049
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
dichlorozirconium;3-methyl-1H-inden-1-ide
CID 173023652
3-(3,5-dimethylphenyl)-1H-inden-1-ide;zirconium
CID 174959119

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium?
The IUPAC name of 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium (CID 173279670) is 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium.
What is the SMILES notation for 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium?
The canonical SMILES for 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium is C=C(C)C(=C)C.CC(C)(C)c1c[cH-]c2ccccc12.[Zr].
What is the InChIKey of 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium?
The InChIKey is WBULZXMGIWYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15.C6H10.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-5(2)6(3)4;/h4-9H,1-3H3;1,3H2,2,4H3;/q-1;;.
What are the key properties of 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium?
3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium has a molecular weight of 344.63 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium is sourced from PubChem (CID 173279670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).