2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide

C22H28Cl2Zr — CID 134814661

IUPAC2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide
SMILESCC1=[C-]C=C2C=CCC=C12.C[C-](C)C1C=CC(C(C)(C)C)=C1.Cl[Zr+2]Cl
InChIInChI=1S/C12H19.C10H9.2ClH.Zr/c1-9(2)10-6-7-11(8-10)12(3,4)5;1-8-6-7-9-4-2-3-5-10(8)9;;;/h6-8,10H,1-5H3;2,4-5,7H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVHNSCDHLWKLQKV-UHFFFAOYSA-L
MW454.60 g/mol
LogP7.70
Rot. Bonds1

About 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide

2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide (PubChem CID 134814661) has the molecular formula C22H28Cl2Zr and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide
PubChem CID134814661
Molecular FormulaC22H28Cl2Zr
Molecular Weight454.60 g/mol
Exact Mass452.06
IUPAC Name2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide
SMILESCC1=[C-]C=C2C=CCC=C12.C[C-](C)C1C=CC(C(C)(C)C)=C1.Cl[Zr+2]Cl
InChIInChI=1S/C12H19.C10H9.2ClH.Zr/c1-9(2)10-6-7-11(8-10)12(3,4)5;1-8-6-7-9-4-2-3-5-10(8)9;;;/h6-8,10H,1-5H3;2,4-5,7H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVHNSCDHLWKLQKV-UHFFFAOYSA-L
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 57.70
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-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide?
The IUPAC name of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide (CID 134814661) is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide.
What is the SMILES notation for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide?
The canonical SMILES for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide is CC1=[C-]C=C2C=CCC=C12.C[C-](C)C1C=CC(C(C)(C)C)=C1.Cl[Zr+2]Cl.
What is the InChIKey of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide?
The InChIKey is VHNSCDHLWKLQKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H19.C10H9.2ClH.Zr/c1-9(2)10-6-7-11(8-10)12(3,4)5;1-8-6-7-9-4-2-3-5-10(8)9;;;/h6-8,10H,1-5H3;2,4-5,7H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide?
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide has a molecular weight of 454.60 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichlorozirconium(2+);3-methyl-2,5-dihydroinden-2-ide is sourced from PubChem (CID 134814661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).