2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

C37H44Cl2Zr-2 — CID 87465116

IUPAC2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C8H11.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;4,6H,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQUNSUTXNZBQSEL-UHFFFAOYSA-L
MW650.89 g/mol
LogP3.77
Rot. Bonds1

About 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87465116) has the molecular formula C37H44Cl2Zr-2 and a molecular weight of 650.89 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID87465116
Molecular FormulaC37H44Cl2Zr-2
Molecular Weight650.89 g/mol
Exact Mass648.19
IUPAC Name2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C8H11.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;4,6H,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQUNSUTXNZBQSEL-UHFFFAOYSA-L
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.89
LogP ≤ 53.77
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 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (CID 87465116) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is CC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-].
What is the InChIKey of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is QUNSUTXNZBQSEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C8H11.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;4,6H,1-3H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 650.89 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87465116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).