1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride

C21H17Cl2Zr — CID 87972320

IUPAC1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride
SMILESC=CCC1c2ccccc2-c2cccc(C3=[C-]CC=C3)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H17.2ClH.Zr/c1-2-8-19-17-11-5-6-12-18(17)20-14-7-13-16(21(19)20)15-9-3-4-10-15;;;/h2-3,5-7,9,11-14,19H,1,4,8H2;2*1H;/q-1;;;+3/p-2
InChIKeyMDMIUZDHEAXTIF-UHFFFAOYSA-L
MW431.50 g/mol
LogP-0.47
Rot. Bonds3

About 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride

1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride (PubChem CID 87972320) has the molecular formula C21H17Cl2Zr and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride
PubChem CID87972320
Molecular FormulaC21H17Cl2Zr
Molecular Weight431.50 g/mol
Exact Mass428.98
IUPAC Name1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride
SMILESC=CCC1c2ccccc2-c2cccc(C3=[C-]CC=C3)c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H17.2ClH.Zr/c1-2-8-19-17-11-5-6-12-18(17)20-14-7-13-16(21(19)20)15-9-3-4-10-15;;;/h2-3,5-7,9,11-14,19H,1,4,8H2;2*1H;/q-1;;;+3/p-2
InChIKeyMDMIUZDHEAXTIF-UHFFFAOYSA-L
XLogP-0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride?
The IUPAC name of 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride (CID 87972320) is 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride is C=CCC1c2ccccc2-c2cccc(C3=[C-]CC=C3)c21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride?
The InChIKey is MDMIUZDHEAXTIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17.2ClH.Zr/c1-2-8-19-17-11-5-6-12-18(17)20-14-7-13-16(21(19)20)15-9-3-4-10-15;;;/h2-3,5-7,9,11-14,19H,1,4,8H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride?
1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride has a molecular weight of 431.50 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-yl-9-prop-2-enyl-9H-fluorene;zirconium(3+);dichloride is sourced from PubChem (CID 87972320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).