2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride

C34H47Cl2Zr-3 — CID 87274014

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(C(C)(C)C)=C1.C[CH-]C.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C21H25.C10H15.C3H7.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;6-8H,1-4H3;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyHMRIUBFTSQLWIX-UHFFFAOYSA-L
MW617.88 g/mol
LogP3.86
Rot. Bonds

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride

2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride (PubChem CID 87274014) has the molecular formula C34H47Cl2Zr-3 and a molecular weight of 617.88 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride
PubChem CID87274014
Molecular FormulaC34H47Cl2Zr-3
Molecular Weight617.88 g/mol
Exact Mass615.21
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(C(C)(C)C)=C1.C[CH-]C.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C21H25.C10H15.C3H7.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;6-8H,1-4H3;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyHMRIUBFTSQLWIX-UHFFFAOYSA-L
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.88
LogP ≤ 53.86
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-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride (CID 87274014) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(C(C)(C)C)=C1.C[CH-]C.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride?
The InChIKey is HMRIUBFTSQLWIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H15.C3H7.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;6-8H,1-4H3;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride has a molecular weight of 617.88 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propane;zirconium(2+);dichloride is sourced from PubChem (CID 87274014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).