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

C28H38Cl2Zr — CID 160715988

IUPACbis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride
SMILESC1=CCC2CC(C3CCCC3)[CH-]C2=C1.C1=CCC2CC(C3CCCC3)[CH-]C2=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H19.2ClH.Zr/c2*1-2-6-11(5-1)14-9-12-7-3-4-8-13(12)10-14;;;/h2*3-4,7,9,11,13-14H,1-2,5-6,8,10H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyMOSMCWWZKHLLMW-UHFFFAOYSA-L
MW536.74 g/mol
LogP1.81
Rot. Bonds2

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

bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride (PubChem CID 160715988) has the molecular formula C28H38Cl2Zr and a molecular weight of 536.74 g/mol. Its IUPAC name is bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride
PubChem CID160715988
Molecular FormulaC28H38Cl2Zr
Molecular Weight536.74 g/mol
Exact Mass534.14
IUPAC Namebis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride
SMILESC1=CCC2CC(C3CCCC3)[CH-]C2=C1.C1=CCC2CC(C3CCCC3)[CH-]C2=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H19.2ClH.Zr/c2*1-2-6-11(5-1)14-9-12-7-3-4-8-13(12)10-14;;;/h2*3-4,7,9,11,13-14H,1-2,5-6,8,10H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyMOSMCWWZKHLLMW-UHFFFAOYSA-L
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride with MolForge

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Related Compounds

hafnium(4+);bis(2-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-1-ide);dichloride
CID 174428594
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zinc;2,3,3a,4-tetrahydro-1H-inden-1-ide;dichloride
CID 172750129
carbanide;bis(2-ethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);silylidenezirconium;dihydrochloride
CID 173073276
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);carbanide;silylidenezirconium
CID 173216117
CID 172847750
CID 172847750
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CID 173213166
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bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158328442
2,3,3a,4-tetrahydro-1H-indene;ethane-1,2-diol;titanium(2+);dichloride
CID 174467670
2-cyclohexylcyclohexa-2,4-dien-1-ol
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1,2,3,4,4a,5-hexahydronaphthalen-1-amine
CID 139821666

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride (CID 160715988) is bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride is C1=CCC2CC(C3CCCC3)[CH-]C2=C1.C1=CCC2CC(C3CCCC3)[CH-]C2=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride?
The InChIKey is MOSMCWWZKHLLMW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H19.2ClH.Zr/c2*1-2-6-11(5-1)14-9-12-7-3-4-8-13(12)10-14;;;/h2*3-4,7,9,11,13-14H,1-2,5-6,8,10H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride?
bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride has a molecular weight of 536.74 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopentyl-2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 160715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).