butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)

C18H22Zr — CID 173283220

IUPACbutane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
SMILESCCCC.[C-]1=CC=CC1.[Zr+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-3-4-2;/h1-7H;1-3H,4H2;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyDGYGXTBDYNPQFQ-UHFFFAOYSA-N
MW329.60 g/mol
LogP5.67
Rot. Bonds1

About butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)

butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) (PubChem CID 173283220) has the molecular formula C18H22Zr and a molecular weight of 329.60 g/mol. Its IUPAC name is butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+).

Molecular Properties

Compound Namebutane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
PubChem CID173283220
Molecular FormulaC18H22Zr
Molecular Weight329.60 g/mol
Exact Mass328.08
IUPAC Namebutane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
SMILESCCCC.[C-]1=CC=CC1.[Zr+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-3-4-2;/h1-7H;1-3H,4H2;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyDGYGXTBDYNPQFQ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.60
LogP ≤ 55.67
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

carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium
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CID 87556722
CID 87556722
bis(cyclopenta-1,3-diene);bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+);zirconium(4+);tetrachloride
CID 173106516
CID 172827206
CID 172827206
carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride
CID 19077828
benzene;carbanide;cyclopenta-1,3-diene;hafnium;1H-inden-1-ide
CID 173309786
carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride
CID 87936160
CID 87936551
CID 87936551
CID 87776097
CID 87776097
carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1H-inden-1-ide;zirconium(3+);dichloride
CID 19077893
butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
CID 173283221

Frequently Asked Questions

What is the IUPAC name of butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The IUPAC name of butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) (CID 173283220) is butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+).
What is the SMILES notation for butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The canonical SMILES for butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) is CCCC.[C-]1=CC=CC1.[Zr+2].c1ccc2[cH-]ccc2c1.
What is the InChIKey of butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The InChIKey is DGYGXTBDYNPQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H5.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-3-4-2;/h1-7H;1-3H,4H2;3-4H2,1-2H3;/q2*-1;;+2.
What are the key properties of butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) has a molecular weight of 329.60 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) is sourced from PubChem (CID 173283220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).