2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium

C13H13Zr- — CID 173268432

IUPAC2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium
SMILESC1=CC2c3ccccc3[CH-]C2CC1.[Zr]
InChIInChI=1S/C13H13.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1,3-5,7-9,11,13H,2,6H2;/q-1;
InChIKeyLWUGNYPSCYQHGW-UHFFFAOYSA-N
MW260.47 g/mol
LogP3.30
Rot. Bonds

About 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium

2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium (PubChem CID 173268432) has the molecular formula C13H13Zr- and a molecular weight of 260.47 g/mol. Its IUPAC name is 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium.

Molecular Properties

Compound Name2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium
PubChem CID173268432
Molecular FormulaC13H13Zr-
Molecular Weight260.47 g/mol
Exact Mass259.01
IUPAC Name2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium
SMILESC1=CC2c3ccccc3[CH-]C2CC1.[Zr]
InChIInChI=1S/C13H13.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1,3-5,7-9,11,13H,2,6H2;/q-1;
InChIKeyLWUGNYPSCYQHGW-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 53.30
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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Related Compounds

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1-[(1R)-cyclopent-2-en-1-yl]-2-methoxybenzene
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[(E)-2-cyclopent-2-en-1-ylethenyl]benzene
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[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene
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CID 160990019

Frequently Asked Questions

What is the IUPAC name of 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium?
The IUPAC name of 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium (CID 173268432) is 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium.
What is the SMILES notation for 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium?
The canonical SMILES for 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium is C1=CC2c3ccccc3[CH-]C2CC1.[Zr].
What is the InChIKey of 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium?
The InChIKey is LWUGNYPSCYQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1,3-5,7-9,11,13H,2,6H2;/q-1;.
What are the key properties of 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium?
2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium has a molecular weight of 260.47 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,9,9a-tetrahydro-1H-fluoren-9-ide;zirconium is sourced from PubChem (CID 173268432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).