2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

C26H29Cl2Zr — CID 87997323

IUPAC2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)ccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H29.2ClH.Zr/c1-25(2,3)19-11-12-20-18(15-19)16-22-21(20)13-14-23(26(4,5)6)24(22)17-9-7-8-10-17;;;/h7-9,11-16H,10H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyLRTNQIBMAJHRNZ-UHFFFAOYSA-L
MW503.65 g/mol
LogP1.66
Rot. Bonds1

About 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87997323) has the molecular formula C26H29Cl2Zr and a molecular weight of 503.65 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87997323
Molecular FormulaC26H29Cl2Zr
Molecular Weight503.65 g/mol
Exact Mass501.07
IUPAC Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)ccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H29.2ClH.Zr/c1-25(2,3)19-11-12-20-18(15-19)16-22-21(20)13-14-23(26(4,5)6)24(22)17-9-7-8-10-17;;;/h7-9,11-16H,10H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyLRTNQIBMAJHRNZ-UHFFFAOYSA-L
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 51.66
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 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87997323) is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)ccc12.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is LRTNQIBMAJHRNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H29.2ClH.Zr/c1-25(2,3)19-11-12-20-18(15-19)16-22-21(20)13-14-23(26(4,5)6)24(22)17-9-7-8-10-17;;;/h7-9,11-16H,10H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 503.65 g/mol, XLogP of 1.66, 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-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87997323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).