3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide

C21H25Br2Zr — CID 172713577

IUPAC3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Br-].[Br-].[Zr+3]
InChIInChI=1S/C21H25.2BrH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;;;/h7,9-10,12-13H,11H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyFOHVETORLRQMTJ-UHFFFAOYSA-L
MW528.46 g/mol
LogP-0.34
Rot. Bonds

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide (PubChem CID 172713577) has the molecular formula C21H25Br2Zr and a molecular weight of 528.46 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide.

Molecular Properties

Compound Name3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
PubChem CID172713577
Molecular FormulaC21H25Br2Zr
Molecular Weight528.46 g/mol
Exact Mass524.94
IUPAC Name3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Br-].[Br-].[Zr+3]
InChIInChI=1S/C21H25.2BrH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;;;/h7,9-10,12-13H,11H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyFOHVETORLRQMTJ-UHFFFAOYSA-L
XLogP-0.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 5-0.34
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

cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;silylidenehafnium(2+);dichloride
CID 157326919
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159333934
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
CID 162069707
3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 158728124
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);2-methylcyclopenta-1,3-diene;dichloride
CID 161364942
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527
bis(2-methylpropyl)silylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161159260
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride
CID 87274014
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propylsilylidenezirconium(2+);dichloride
CID 172789683
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 88592782
bis(2-tert-butyl-5-methylcyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dimethylsilylidenehafnium(2+));dichloride
CID 173384985
CID 172682458
CID 172682458

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide (CID 172713577) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide.
What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Br-].[Br-].[Zr+3].
What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The InChIKey is FOHVETORLRQMTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.2BrH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;;;/h7,9-10,12-13H,11H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide has a molecular weight of 528.46 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide is sourced from PubChem (CID 172713577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).