benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride

C34H30F2Zr-2 — CID 158610176

IUPACbenzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride
SMILESCC(C)c1cc[cH-]c1.[F-].[F-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C8H11.2FH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h1-9H;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyKYRYFDLHFBPEEC-UHFFFAOYSA-L
MW567.83 g/mol
LogP3.05
Rot. Bonds3

About benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride

benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride (PubChem CID 158610176) has the molecular formula C34H30F2Zr-2 and a molecular weight of 567.83 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride
PubChem CID158610176
Molecular FormulaC34H30F2Zr-2
Molecular Weight567.83 g/mol
Exact Mass566.14
IUPAC Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride
SMILESCC(C)c1cc[cH-]c1.[F-].[F-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C8H11.2FH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h1-9H;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyKYRYFDLHFBPEEC-UHFFFAOYSA-L
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.83
LogP ≤ 53.05
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 benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride?
The IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride (CID 158610176) is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride.
What is the SMILES notation for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride?
The canonical SMILES for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride is CC(C)c1cc[cH-]c1.[F-].[F-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride?
The InChIKey is KYRYFDLHFBPEEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C8H11.2FH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h1-9H;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride?
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride has a molecular weight of 567.83 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;difluoride is sourced from PubChem (CID 158610176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).