2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene

C37H44Zr — CID 173138325

IUPAC2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.Cc1ccc(C=[Zr+2])cc1
InChIInChI=1S/C21H25.C8H11.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;/h7-13H,1-6H3;4,6H,1-3H3;1,3-6H,2H3;/q2*-1;;+2
InChIKeyBCEOYNHTNHZAQA-UHFFFAOYSA-N
MW579.98 g/mol
LogP10.33
Rot. Bonds1

About 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene

2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene (PubChem CID 173138325) has the molecular formula C37H44Zr and a molecular weight of 579.98 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene
PubChem CID173138325
Molecular FormulaC37H44Zr
Molecular Weight579.98 g/mol
Exact Mass578.25
IUPAC Name2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.Cc1ccc(C=[Zr+2])cc1
InChIInChI=1S/C21H25.C8H11.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;/h7-13H,1-6H3;4,6H,1-3H3;1,3-6H,2H3;/q2*-1;;+2
InChIKeyBCEOYNHTNHZAQA-UHFFFAOYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 510.33
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 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene?
The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene (CID 173138325) is 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene.
What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene?
The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.Cc1ccc(C=[Zr+2])cc1.
What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene?
The InChIKey is BCEOYNHTNHZAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C8H11.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;/h7-13H,1-6H3;4,6H,1-3H3;1,3-6H,2H3;/q2*-1;;+2.
What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene?
2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene has a molecular weight of 579.98 g/mol, XLogP of 10.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9H-fluoren-9-ide;(4-methylphenyl)methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene is sourced from PubChem (CID 173138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).