benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide

C27H24Zr — CID 173158166

IUPACbenzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide
SMILESCc1cc[c-](C)c1.[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H9.C7H6.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-3-4-7(2)5-6;1-7-5-3-2-4-6-7;/h1-9H;3-5H,1-2H3;1-6H;/q2*-1;;+2
InChIKeyPMRPKCCTEHEIKH-UHFFFAOYSA-N
MW439.71 g/mol
LogP7.12
Rot. Bonds1

About benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide

benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide (PubChem CID 173158166) has the molecular formula C27H24Zr and a molecular weight of 439.71 g/mol. Its IUPAC name is benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide
PubChem CID173158166
Molecular FormulaC27H24Zr
Molecular Weight439.71 g/mol
Exact Mass438.09
IUPAC Namebenzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide
SMILESCc1cc[c-](C)c1.[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H9.C7H6.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-3-4-7(2)5-6;1-7-5-3-2-4-6-7;/h1-9H;3-5H,1-2H3;1-6H;/q2*-1;;+2
InChIKeyPMRPKCCTEHEIKH-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 57.12
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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Related Compounds

Fluorene
CID 6853
3-Methylcholanthrene
CID 1674
Fluoranthene
CID 9154
11H-Benzo(a)fluorene
CID 9195
11H-Benzo(b)fluorene
CID 9201
7H-Benzo(c)fluorene
CID 9150
2-Methylfluoranthene
CID 35702
Methylenephenanthrene
CID 9147
9-Methylfluorene
CID 17299
2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
CID 19793
Jwh-176
CID 53249197
3-Methylfluoranthene
CID 15565

Frequently Asked Questions

What is the IUPAC name of benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The IUPAC name of benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide (CID 173158166) is benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide.
What is the SMILES notation for benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The canonical SMILES for benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide is Cc1cc[c-](C)c1.[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The InChIKey is PMRPKCCTEHEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C7H9.C7H6.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-3-4-7(2)5-6;1-7-5-3-2-4-6-7;/h1-9H;3-5H,1-2H3;1-6H;/q2*-1;;+2.
What are the key properties of benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide has a molecular weight of 439.71 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenezirconium(2+);2,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide is sourced from PubChem (CID 173158166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).