cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)

C27H32Zr — CID 173080035

IUPACcyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
SMILESCCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C9H18.C5H5.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;/h1-9H;3-8H2,1-2H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyDPFVZUYNFJTHHN-UHFFFAOYSA-N
MW447.78 g/mol
LogP8.10
Rot. Bonds6

About cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)

cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+) (PubChem CID 173080035) has the molecular formula C27H32Zr and a molecular weight of 447.78 g/mol. Its IUPAC name is cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
PubChem CID173080035
Molecular FormulaC27H32Zr
Molecular Weight447.78 g/mol
Exact Mass446.16
IUPAC Namecyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
SMILESCCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C9H18.C5H5.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;/h1-9H;3-8H2,1-2H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyDPFVZUYNFJTHHN-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.78
LogP ≤ 58.10
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 cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+) (CID 173080035) is cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+) is CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)?
The InChIKey is DPFVZUYNFJTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C9H18.C5H5.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;/h1-9H;3-8H2,1-2H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)?
cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+) has a molecular weight of 447.78 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+) is sourced from PubChem (CID 173080035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).