dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)

C33H44Cl2Zr-2 — CID 173282902

IUPACdichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.CCCCCCc1cc2ccccc2[cH-]1.CCCCCCc1cc2ccccc2[cH-]1
InChIInChI=1S/2C15H19.C3H6.2ClH.Zr/c2*1-2-3-4-5-8-13-11-14-9-6-7-10-15(14)12-13;1-3-2;;;/h2*6-7,9-12H,2-5,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIZKPMCUXFGKRQZ-UHFFFAOYSA-L
MW602.85 g/mol
LogP11.49
Rot. Bonds10

About dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)

dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide) (PubChem CID 173282902) has the molecular formula C33H44Cl2Zr-2 and a molecular weight of 602.85 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)
PubChem CID173282902
Molecular FormulaC33H44Cl2Zr-2
Molecular Weight602.85 g/mol
Exact Mass600.19
IUPAC Namedichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)
SMILESCC(C)=[Zr](Cl)Cl.CCCCCCc1cc2ccccc2[cH-]1.CCCCCCc1cc2ccccc2[cH-]1
InChIInChI=1S/2C15H19.C3H6.2ClH.Zr/c2*1-2-3-4-5-8-13-11-14-9-6-7-10-15(14)12-13;1-3-2;;;/h2*6-7,9-12H,2-5,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIZKPMCUXFGKRQZ-UHFFFAOYSA-L
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-butyl-1H-inden-1-ide);hafnium(4+);dichloride
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2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
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CID 172856442
cyclopenta-1,3-diene;dichlorozirconium(2+);2-propyl-1H-inden-1-ide
CID 154426269
CID 172840346
CID 172840346
chromium(3+);2-ethyl-1H-inden-1-ide;dichloride
CID 160866038
bis(2-ethyl-1H-inden-1-ide);scandium(3+);chloride
CID 174370815

Frequently Asked Questions

What is the IUPAC name of dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)?
The IUPAC name of dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide) (CID 173282902) is dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide).
What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)?
The canonical SMILES for dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide) is CC(C)=[Zr](Cl)Cl.CCCCCCc1cc2ccccc2[cH-]1.CCCCCCc1cc2ccccc2[cH-]1.
What is the InChIKey of dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)?
The InChIKey is IZKPMCUXFGKRQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19.C3H6.2ClH.Zr/c2*1-2-3-4-5-8-13-11-14-9-6-7-10-15(14)12-13;1-3-2;;;/h2*6-7,9-12H,2-5,8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)?
dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide) has a molecular weight of 602.85 g/mol, XLogP of 11.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide) is sourced from PubChem (CID 173282902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).