2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)

C38H46Zr — CID 140511495

IUPAC2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;6-7H,4H2,1-3H3;1,3-7H,2H2;/q2*-1;;+2
InChIKeyZHXSPHSTDOGXOY-UHFFFAOYSA-N
MW594.01 g/mol
LogP9.95
Rot. Bonds2

About 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)

2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+) (PubChem CID 140511495) has the molecular formula C38H46Zr and a molecular weight of 594.01 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+).

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)
PubChem CID140511495
Molecular FormulaC38H46Zr
Molecular Weight594.01 g/mol
Exact Mass592.26
IUPAC Name2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;6-7H,4H2,1-3H3;1,3-7H,2H2;/q2*-1;;+2
InChIKeyZHXSPHSTDOGXOY-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 59.95
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-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+) (CID 140511495) is 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+).
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+) is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Zr+2]=CCc1ccccc1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)?
The InChIKey is ZHXSPHSTDOGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;6-7H,4H2,1-3H3;1,3-7H,2H2;/q2*-1;;+2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)?
2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+) has a molecular weight of 594.01 g/mol, XLogP of 9.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+) is sourced from PubChem (CID 140511495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).