4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)

C29H36Hf — CID 173243960

IUPAC4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)
SMILESCC(C)=[Hf+2].CC(C)c1ccc(C(C)C)c2c1C=[C-]C2.Cc1ccc(C)c2[cH-]ccc12
InChIInChI=1S/C15H19.C11H11.C3H6.Hf/c1-10(2)12-8-9-13(11(3)4)15-7-5-6-14(12)15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-2;/h6,8-11H,7H2,1-4H3;3-7H,1-2H3;1-2H3;/q2*-1;;+2
InChIKeyFHCABZAEOCFAAE-UHFFFAOYSA-N
MW563.10 g/mol
LogP8.23
Rot. Bonds2

About 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)

4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+) (PubChem CID 173243960) has the molecular formula C29H36Hf and a molecular weight of 563.10 g/mol. Its IUPAC name is 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+).

Molecular Properties

Compound Name4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)
PubChem CID173243960
Molecular FormulaC29H36Hf
Molecular Weight563.10 g/mol
Exact Mass564.23
IUPAC Name4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)
SMILESCC(C)=[Hf+2].CC(C)c1ccc(C(C)C)c2c1C=[C-]C2.Cc1ccc(C)c2[cH-]ccc12
InChIInChI=1S/C15H19.C11H11.C3H6.Hf/c1-10(2)12-8-9-13(11(3)4)15-7-5-6-14(12)15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-2;/h6,8-11H,7H2,1-4H3;3-7H,1-2H3;1-2H3;/q2*-1;;+2
InChIKeyFHCABZAEOCFAAE-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 58.23
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 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)?
The IUPAC name of 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+) (CID 173243960) is 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+).
What is the SMILES notation for 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)?
The canonical SMILES for 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+) is CC(C)=[Hf+2].CC(C)c1ccc(C(C)C)c2c1C=[C-]C2.Cc1ccc(C)c2[cH-]ccc12.
What is the InChIKey of 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)?
The InChIKey is FHCABZAEOCFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19.C11H11.C3H6.Hf/c1-10(2)12-8-9-13(11(3)4)15-7-5-6-14(12)15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-2;/h6,8-11H,7H2,1-4H3;3-7H,1-2H3;1-2H3;/q2*-1;;+2.
What are the key properties of 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+)?
4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+) has a molecular weight of 563.10 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1H-inden-1-ide;4,7-di(propan-2-yl)-1,2-dihydroinden-2-ide;propan-2-ylidenehafnium(2+) is sourced from PubChem (CID 173243960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).