bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)

C44H54Cl2Zr — CID 87824831

IUPACbis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)
SMILESCc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cl[Zr+2]Cl
InChIInChI=1S/2C22H27.2ClH.Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;;;/h2*8-10,12H,11H2,1-7H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMLZAYWHIYFKYJC-UHFFFAOYSA-L
MW745.05 g/mol
LogP13.30
Rot. Bonds

About bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)

bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+) (PubChem CID 87824831) has the molecular formula C44H54Cl2Zr and a molecular weight of 745.05 g/mol. Its IUPAC name is bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+).

Molecular Properties

Compound Namebis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)
PubChem CID87824831
Molecular FormulaC44H54Cl2Zr
Molecular Weight745.05 g/mol
Exact Mass742.26
IUPAC Namebis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)
SMILESCc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cl[Zr+2]Cl
InChIInChI=1S/2C22H27.2ClH.Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;;;/h2*8-10,12H,11H2,1-7H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMLZAYWHIYFKYJC-UHFFFAOYSA-L
XLogP13.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 513.30
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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Frequently Asked Questions

What is the IUPAC name of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)?
The IUPAC name of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+) (CID 87824831) is bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+).
What is the SMILES notation for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)?
The canonical SMILES for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+) is Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cl[Zr+2]Cl.
What is the InChIKey of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)?
The InChIKey is MLZAYWHIYFKYJC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H27.2ClH.Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;;;/h2*8-10,12H,11H2,1-7H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)?
bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+) has a molecular weight of 745.05 g/mol, XLogP of 13.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+) is sourced from PubChem (CID 87824831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).