3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide

C33H33Br2Zr — CID 174488507

IUPAC3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
SMILESCC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[Br-].[Br-].[Zr+3]
InChIInChI=1S/C33H33.2BrH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;;;/h7-16,18,20-21H,17H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyYXRPGWNXTFTZNT-UHFFFAOYSA-L
MW680.66 g/mol
LogP2.99
Rot. Bonds2

About 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide

3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide (PubChem CID 174488507) has the molecular formula C33H33Br2Zr and a molecular weight of 680.66 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide.

Molecular Properties

Compound Name3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
PubChem CID174488507
Molecular FormulaC33H33Br2Zr
Molecular Weight680.66 g/mol
Exact Mass677.00
IUPAC Name3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
SMILESCC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[Br-].[Br-].[Zr+3]
InChIInChI=1S/C33H33.2BrH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;;;/h7-16,18,20-21H,17H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyYXRPGWNXTFTZNT-UHFFFAOYSA-L
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.66
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The IUPAC name of 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide (CID 174488507) is 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide.
What is the SMILES notation for 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The canonical SMILES for 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide is CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.[Br-].[Br-].[Zr+3].
What is the InChIKey of 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
The InChIKey is YXRPGWNXTFTZNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.2BrH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;;;/h7-16,18,20-21H,17H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide?
3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide has a molecular weight of 680.66 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide is sourced from PubChem (CID 174488507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).