bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride

C29H36Cl2Zr-2 — CID 87987065

IUPACbis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C13H15.C3H6.2ClH.Zr/c2*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNMYFZHXYBVNTQT-UHFFFAOYSA-L
MW546.74 g/mol
LogP2.90
Rot. Bonds4

About bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride

bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87987065) has the molecular formula C29H36Cl2Zr-2 and a molecular weight of 546.74 g/mol. Its IUPAC name is bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87987065
Molecular FormulaC29H36Cl2Zr-2
Molecular Weight546.74 g/mol
Exact Mass544.13
IUPAC Namebis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/2C13H15.C3H6.2ClH.Zr/c2*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNMYFZHXYBVNTQT-UHFFFAOYSA-L
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride (CID 87987065) is bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CCC(C)c1c[cH-]c2ccccc12.CCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is NMYFZHXYBVNTQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15.C3H6.2ClH.Zr/c2*1-3-10(2)12-9-8-11-6-4-5-7-13(11)12;1-3-2;;;/h2*4-10H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 546.74 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87987065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).