butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride

C18H34Cl6Zr2 — CID 175602959

IUPACbutane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride
SMILESC[C-](C)C.Cl.Cl.Cl.Cl.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Zr+2].[Zr+2]
InChIInChI=1S/2C5H5.2C4H9.6ClH.2Zr/c2*1-2-4-5-3-1;1-4(2)3;1-3-4-2;;;;;;;;/h2*1-3H,4H2;1-3H3;1,3-4H2,2H3;6*1H;;/q4*-1;;;;;;;2*+2
InChIKeyLJFQLCRXFSRXRM-UHFFFAOYSA-N
MW645.64 g/mol
LogP8.38
Rot. Bonds1

About butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride

butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride (PubChem CID 175602959) has the molecular formula C18H34Cl6Zr2 and a molecular weight of 645.64 g/mol. Its IUPAC name is butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride.

Molecular Properties

Compound Namebutane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride
PubChem CID175602959
Molecular FormulaC18H34Cl6Zr2
Molecular Weight645.64 g/mol
Exact Mass639.89
IUPAC Namebutane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride
SMILESC[C-](C)C.Cl.Cl.Cl.Cl.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Zr+2].[Zr+2]
InChIInChI=1S/2C5H5.2C4H9.6ClH.2Zr/c2*1-2-4-5-3-1;1-4(2)3;1-3-4-2;;;;;;;;/h2*1-3H,4H2;1-3H3;1,3-4H2,2H3;6*1H;;/q4*-1;;;;;;;2*+2
InChIKeyLJFQLCRXFSRXRM-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 58.38
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

butane;cyclopenta-1,3-diene;zirconium(2+);dichloride
CID 87301075
butane;cyclopenta-1,3-diene;hafnium;trihydrochloride
CID 173097750
butane;bis(cyclopenta-1,3-diene);iron(3+)
CID 19900891
butane;carbanide;cyclopenta-1,3-diene;manganese(3+)
CID 174921078
bis(cyclopenta-1,3-diene);propane;titanium(4+)
CID 21256119
cyclopenta-1,3-diene;platinum;propane
CID 175387408
butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
CID 87126430
magnesium;cyclopenta-1,3-diene;propane
CID 140515591
cyclopenta-1,3-diene;2-methylpropane;platinum(2+)
CID 18961426
cyclopenta-1,3-diene;2-methylpropane;zirconium(3+);trichloride
CID 175602961
chloromethane;cyclopenta-1,3-diene;tungsten(2+)
CID 175390144
bis(cyclopenta-1,3-diene);titanium(2+);hydrochloride
CID 20516591

Frequently Asked Questions

What is the IUPAC name of butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride?
The IUPAC name of butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride (CID 175602959) is butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride.
What is the SMILES notation for butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride?
The canonical SMILES for butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride is C[C-](C)C.Cl.Cl.Cl.Cl.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Zr+2].[Zr+2].
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride?
The InChIKey is LJFQLCRXFSRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C4H9.6ClH.2Zr/c2*1-2-4-5-3-1;1-4(2)3;1-3-4-2;;;;;;;;/h2*1-3H,4H2;1-3H3;1,3-4H2,2H3;6*1H;;/q4*-1;;;;;;;2*+2.
What are the key properties of butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride?
butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride has a molecular weight of 645.64 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(cyclopenta-1,3-diene);2-methylpropane;bis(zirconium(2+));hexahydrochloride is sourced from PubChem (CID 175602959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).