benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide

C37H23F5Zr — CID 140664283

IUPACbenzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide
SMILESFc1c(F)c(F)c(C2=[C-]CC=C2)c(F)c1F.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C11H4F5.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;12-7-6(5-3-1-2-4-5)8(13)10(15)11(16)9(7)14;/h1-9H;1-10H;1,3H,2H2;/q-1;;-1;+2
InChIKeyMWDGCGLDZMUWBR-UHFFFAOYSA-N
MW653.81 g/mol
LogP10.04
Rot. Bonds3

About benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide

benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide (PubChem CID 140664283) has the molecular formula C37H23F5Zr and a molecular weight of 653.81 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide
PubChem CID140664283
Molecular FormulaC37H23F5Zr
Molecular Weight653.81 g/mol
Exact Mass652.08
IUPAC Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide
SMILESFc1c(F)c(F)c(C2=[C-]CC=C2)c(F)c1F.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C11H4F5.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;12-7-6(5-3-1-2-4-5)8(13)10(15)11(16)9(7)14;/h1-9H;1-10H;1,3H,2H2;/q-1;;-1;+2
InChIKeyMWDGCGLDZMUWBR-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide (CID 140664283) is benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide is Fc1c(F)c(F)c(C2=[C-]CC=C2)c(F)c1F.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide?
The InChIKey is MWDGCGLDZMUWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H10.C11H4F5.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;12-7-6(5-3-1-2-4-5)8(13)10(15)11(16)9(7)14;/h1-9H;1-10H;1,3H,2H2;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide?
benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide has a molecular weight of 653.81 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene;9H-fluoren-9-ide is sourced from PubChem (CID 140664283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).