3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

C41H37Cl2Zr — CID 87754782

IUPAC3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1cc2c([c-]c1-c1cccc3ccccc13)Cc1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C41H37.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;;;/h7-20,22,24-25H,21H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyKLDYFJVTVGIBIL-UHFFFAOYSA-L
MW691.88 g/mol
LogP5.30
Rot. Bonds2

About 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 87754782) has the molecular formula C41H37Cl2Zr and a molecular weight of 691.88 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
PubChem CID87754782
Molecular FormulaC41H37Cl2Zr
Molecular Weight691.88 g/mol
Exact Mass689.13
IUPAC Name3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1cc2c([c-]c1-c1cccc3ccccc13)Cc1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C41H37.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;;;/h7-20,22,24-25H,21H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyKLDYFJVTVGIBIL-UHFFFAOYSA-L
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 87754782) is 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is CC(C)(C)c1cc2c([c-]c1-c1cccc3ccccc13)Cc1cc(-c3cccc4ccccc34)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is KLDYFJVTVGIBIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H37.2ClH.Zr/c1-40(2,3)38-24-34-28(22-36(38)32-19-11-15-26-13-7-9-17-30(26)32)21-29-23-37(39(25-35(29)34)41(4,5)6)33-20-12-16-27-14-8-10-18-31(27)33;;;/h7-20,22,24-25H,21H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 691.88 g/mol, XLogP of 5.30, 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-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87754782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).