5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium

C18H23Hf- — CID 175279272

IUPAC5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium
SMILESCCC(C)[c-]1ccc2cc3c(cc21)CC(C)(C)C3.[Hf]
InChIInChI=1S/C18H23.Hf/c1-5-12(2)16-7-6-13-8-14-10-18(3,4)11-15(14)9-17(13)16;/h6-9,12H,5,10-11H2,1-4H3;/q-1;
InChIKeyUCDDMOVAKPAYFH-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.19
Rot. Bonds2

About 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium

5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium (PubChem CID 175279272) has the molecular formula C18H23Hf- and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium.

Molecular Properties

Compound Name5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium
PubChem CID175279272
Molecular FormulaC18H23Hf-
Molecular Weight417.87 g/mol
Exact Mass419.13
IUPAC Name5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium
SMILESCCC(C)[c-]1ccc2cc3c(cc21)CC(C)(C)C3.[Hf]
InChIInChI=1S/C18H23.Hf/c1-5-12(2)16-7-6-13-8-14-10-18(3,4)11-15(14)9-17(13)16;/h6-9,12H,5,10-11H2,1-4H3;/q-1;
InChIKeyUCDDMOVAKPAYFH-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.19
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 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium?
The IUPAC name of 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium (CID 175279272) is 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium.
What is the SMILES notation for 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium?
The canonical SMILES for 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium is CCC(C)[c-]1ccc2cc3c(cc21)CC(C)(C)C3.[Hf].
What is the InChIKey of 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium?
The InChIKey is UCDDMOVAKPAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23.Hf/c1-5-12(2)16-7-6-13-8-14-10-18(3,4)11-15(14)9-17(13)16;/h6-9,12H,5,10-11H2,1-4H3;/q-1;.
What are the key properties of 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium?
5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium has a molecular weight of 417.87 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2,2-dimethyl-1,3-dihydro-s-indacen-5-ide;hafnium is sourced from PubChem (CID 175279272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).