3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium

C31H39Zr- — CID 173090721

IUPAC3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium
SMILESCC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Zr]
InChIInChI=1S/C31H39.Zr/c1-19-13-22(30(5,6)7)16-24(19)27-17-23(31(8,9)10)18-28-25-15-21(29(2,3)4)12-11-20(25)14-26(27)28;/h11-19H,1-10H3;/q-1;
InChIKeyJKZLAVZSRMLBMK-UHFFFAOYSA-N
MW502.88 g/mol
LogP9.31
Rot. Bonds1

About 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium

3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium (PubChem CID 173090721) has the molecular formula C31H39Zr- and a molecular weight of 502.88 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium
PubChem CID173090721
Molecular FormulaC31H39Zr-
Molecular Weight502.88 g/mol
Exact Mass501.21
IUPAC Name3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium
SMILESCC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Zr]
InChIInChI=1S/C31H39.Zr/c1-19-13-22(30(5,6)7)16-24(19)27-17-23(31(8,9)10)18-28-25-15-21(29(2,3)4)12-11-20(25)14-26(27)28;/h11-19H,1-10H3;/q-1;
InChIKeyJKZLAVZSRMLBMK-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 59.31
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 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium?
The IUPAC name of 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium (CID 173090721) is 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium.
What is the SMILES notation for 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium?
The canonical SMILES for 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium is CC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Zr].
What is the InChIKey of 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium?
The InChIKey is JKZLAVZSRMLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39.Zr/c1-19-13-22(30(5,6)7)16-24(19)27-17-23(31(8,9)10)18-28-25-15-21(29(2,3)4)12-11-20(25)14-26(27)28;/h11-19H,1-10H3;/q-1;.
What are the key properties of 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium?
3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium has a molecular weight of 502.88 g/mol, XLogP of 9.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium is sourced from PubChem (CID 173090721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).