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

C26H38Cl2Zr-4 — CID 87996129

IUPACbutane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride
SMILESCC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C11H15.C4H8.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-4-2;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeyUVLWOQAVNFIETC-UHFFFAOYSA-L
MW512.72 g/mol
LogP1.69
Rot. Bonds1

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

butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride (PubChem CID 87996129) has the molecular formula C26H38Cl2Zr-4 and a molecular weight of 512.72 g/mol. Its IUPAC name is butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride.

Molecular Properties

Compound Namebutane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride
PubChem CID87996129
Molecular FormulaC26H38Cl2Zr-4
Molecular Weight512.72 g/mol
Exact Mass510.14
IUPAC Namebutane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride
SMILESCC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C11H15.C4H8.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-4-2;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeyUVLWOQAVNFIETC-UHFFFAOYSA-L
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 51.69
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 butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride?
The IUPAC name of butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride (CID 87996129) is butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride.
What is the SMILES notation for butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride?
The canonical SMILES for butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride is CC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2].
What is the InChIKey of butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride?
The InChIKey is UVLWOQAVNFIETC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15.C4H8.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-4-2;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2.
What are the key properties of butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride?
butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride has a molecular weight of 512.72 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(2+);dichloride is sourced from PubChem (CID 87996129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).