dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)

C44H50Cl2Zr — CID 174443615

IUPACdichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
SMILESCCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.2ClH.Zr/c2*1-3-4-5-6-8-18-15-20-9-7-10-21(22(20)16-18)19-13-11-17(2)12-14-19;;;/h2*7,9-16H,3-6,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBRSPBUFLPXXYEJ-UHFFFAOYSA-L
MW741.01 g/mol
LogP14.69
Rot. Bonds12

About dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)

dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide) (PubChem CID 174443615) has the molecular formula C44H50Cl2Zr and a molecular weight of 741.01 g/mol. Its IUPAC name is dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide).

Molecular Properties

Compound Namedichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
PubChem CID174443615
Molecular FormulaC44H50Cl2Zr
Molecular Weight741.01 g/mol
Exact Mass738.23
IUPAC Namedichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
SMILESCCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.2ClH.Zr/c2*1-3-4-5-6-8-18-15-20-9-7-10-21(22(20)16-18)19-13-11-17(2)12-14-19;;;/h2*7,9-16H,3-6,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBRSPBUFLPXXYEJ-UHFFFAOYSA-L
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 514.69
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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CID 22507886
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hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
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CID 173246401
CID 173246401
CID 173098253
CID 173098253
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
CID 174426664
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)?
The IUPAC name of dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide) (CID 174443615) is dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide).
What is the SMILES notation for dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)?
The canonical SMILES for dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide) is CCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)?
The InChIKey is BRSPBUFLPXXYEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.2ClH.Zr/c2*1-3-4-5-6-8-18-15-20-9-7-10-21(22(20)16-18)19-13-11-17(2)12-14-19;;;/h2*7,9-16H,3-6,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)?
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide) has a molecular weight of 741.01 g/mol, XLogP of 14.69, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide) is sourced from PubChem (CID 174443615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).