3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride

C31H35Cl2Zr — CID 87774448

IUPAC3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCC3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H35.2ClH.Zr/c1-30(2,3)23-16-15-22-17-26-25(24(22)18-23)19-27(31(4,5)6)29(21-13-9-10-14-21)28(26)20-11-7-8-12-20;;;/h7-8,11,15-16,18-19H,9-10,12-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeySMWUNZYGXLCWHK-UHFFFAOYSA-L
MW569.75 g/mol
LogP0.66
Rot. Bonds1

About 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride

3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87774448) has the molecular formula C31H35Cl2Zr and a molecular weight of 569.75 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87774448
Molecular FormulaC31H35Cl2Zr
Molecular Weight569.75 g/mol
Exact Mass567.12
IUPAC Name3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCC3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H35.2ClH.Zr/c1-30(2,3)23-16-15-22-17-26-25(24(22)18-23)19-27(31(4,5)6)29(21-13-9-10-14-21)28(26)20-11-7-8-12-20;;;/h7-8,11,15-16,18-19H,9-10,12-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeySMWUNZYGXLCWHK-UHFFFAOYSA-L
XLogP0.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 50.66
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-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87774448) is 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCC3)c(C3=CC=CC3)c1[C-]=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is SMWUNZYGXLCWHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H35.2ClH.Zr/c1-30(2,3)23-16-15-22-17-26-25(24(22)18-23)19-27(31(4,5)6)29(21-13-9-10-14-21)28(26)20-11-7-8-12-20;;;/h7-8,11,15-16,18-19H,9-10,12-14H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 569.75 g/mol, XLogP of 0.66, 1 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-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87774448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).