2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

C27H36Hf-2 — CID 172744251

IUPAC2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCCC[c-]1ccc2cc3c(cc21)CC(C)(C)C3.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C17H21.C10H15.Hf/c1-4-5-12-6-7-13-8-14-10-17(2,3)11-15(14)9-16(12)13;1-6-7(2)9(4)10(5)8(6)3;/h6-9H,4-5,10-11H2,1-3H3;1-5H3;/q2*-1;
InChIKeyZVMXZNKAYLWLCO-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.58
Rot. Bonds2

About 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (PubChem CID 172744251) has the molecular formula C27H36Hf-2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
PubChem CID172744251
Molecular FormulaC27H36Hf-2
Molecular Weight539.08 g/mol
Exact Mass540.23
IUPAC Name2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCCC[c-]1ccc2cc3c(cc21)CC(C)(C)C3.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C17H21.C10H15.Hf/c1-4-5-12-6-7-13-8-14-10-17(2,3)11-15(14)9-16(12)13;1-6-7(2)9(4)10(5)8(6)3;/h6-9H,4-5,10-11H2,1-3H3;1-5H3;/q2*-1;
InChIKeyZVMXZNKAYLWLCO-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.58
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 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The IUPAC name of 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (CID 172744251) is 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.
What is the SMILES notation for 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The canonical SMILES for 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is CCC[c-]1ccc2cc3c(cc21)CC(C)(C)C3.Cc1c(C)c(C)[c-](C)c1C.[Hf].
What is the InChIKey of 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is ZVMXZNKAYLWLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21.C10H15.Hf/c1-4-5-12-6-7-13-8-14-10-17(2,3)11-15(14)9-16(12)13;1-6-7(2)9(4)10(5)8(6)3;/h6-9H,4-5,10-11H2,1-3H3;1-5H3;/q2*-1;.
What are the key properties of 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene has a molecular weight of 539.08 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propyl-1,3-dihydro-s-indacen-5-ide;hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is sourced from PubChem (CID 172744251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).