butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride

C30H40Cl2Zr — CID 87935095

IUPACbutane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride
SMILESCc1[cH-]c2ccccc2c1C(C)C.Cc1[cH-]c2ccccc2c1C(C)C.Cl.Cl.[CH2-]CC[CH2-].[Zr+4]
InChIInChI=1S/2C13H15.C4H8.2ClH.Zr/c2*1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-3-4-2;;;/h2*4-9H,1-3H3;1-4H2;2*1H;/q2*-1;-2;;;+4
InChIKeyJPIVVOFNCUFSHP-UHFFFAOYSA-N
MW562.78 g/mol
LogP10.26
Rot. Bonds3

About butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride

butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride (PubChem CID 87935095) has the molecular formula C30H40Cl2Zr and a molecular weight of 562.78 g/mol. Its IUPAC name is butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride.

Molecular Properties

Compound Namebutane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride
PubChem CID87935095
Molecular FormulaC30H40Cl2Zr
Molecular Weight562.78 g/mol
Exact Mass560.16
IUPAC Namebutane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride
SMILESCc1[cH-]c2ccccc2c1C(C)C.Cc1[cH-]c2ccccc2c1C(C)C.Cl.Cl.[CH2-]CC[CH2-].[Zr+4]
InChIInChI=1S/2C13H15.C4H8.2ClH.Zr/c2*1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-3-4-2;;;/h2*4-9H,1-3H3;1-4H2;2*1H;/q2*-1;-2;;;+4
InChIKeyJPIVVOFNCUFSHP-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 510.26
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

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ethane;bis(9H-fluoren-9-ide);zirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride?
The IUPAC name of butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride (CID 87935095) is butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride.
What is the SMILES notation for butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride?
The canonical SMILES for butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride is Cc1[cH-]c2ccccc2c1C(C)C.Cc1[cH-]c2ccccc2c1C(C)C.Cl.Cl.[CH2-]CC[CH2-].[Zr+4].
What is the InChIKey of butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride?
The InChIKey is JPIVVOFNCUFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15.C4H8.2ClH.Zr/c2*1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-3-4-2;;;/h2*4-9H,1-3H3;1-4H2;2*1H;/q2*-1;-2;;;+4.
What are the key properties of butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride?
butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride has a molecular weight of 562.78 g/mol, XLogP of 10.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(2-methyl-3-propan-2-yl-1H-inden-1-ide);zirconium(4+);dihydrochloride is sourced from PubChem (CID 87935095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).