N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate

C10H24F18IrN2P3 — CID 175750121

IUPACN,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate
SMILESCCCCNCCNCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C10H24N2.3F6P.Ir/c1-3-5-7-11-9-10-12-8-6-4-2;3*1-7(2,3,4,5)6;/h11-12H,3-10H2,1-2H3;;;;/q;3*-1;+3
InChIKeyQHQLVYDBPLHXKK-UHFFFAOYSA-N
MW799.42 g/mol
LogP11.91
Rot. Bonds9

About N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate

N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate (PubChem CID 175750121) has the molecular formula C10H24F18IrN2P3 and a molecular weight of 799.42 g/mol. Its IUPAC name is N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate.

Molecular Properties

Compound NameN,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate
PubChem CID175750121
Molecular FormulaC10H24F18IrN2P3
Molecular Weight799.42 g/mol
Exact Mass800.05
IUPAC NameN,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate
SMILESCCCCNCCNCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/C10H24N2.3F6P.Ir/c1-3-5-7-11-9-10-12-8-6-4-2;3*1-7(2,3,4,5)6;/h11-12H,3-10H2,1-2H3;;;;/q;3*-1;+3
InChIKeyQHQLVYDBPLHXKK-UHFFFAOYSA-N
XLogP11.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N'-butyl-N-propylethane-1,2-diamine
CID 54806979
N-butylbutan-1-amine;hydrochloride
CID 3083954
potassium;N-butylbutan-1-amine;hydride
CID 174461538
N'-[2-[2-(butylamino)ethylamino]ethyl]-N-[2-(ethylamino)ethyl]propane-1,3-diamine
CID 25107796
N-butylbutan-1-amine;hydroxy(methyl)silane
CID 173448085
N-butyltetradecan-1-amine
CID 3548872
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
N'-[3-[3-(butylamino)propylamino]propyl]-N-ethylpropane-1,3-diamine
CID 58965168
N-butylbutan-1-amine;propan-1-ol
CID 174657089
N-[2-(propylamino)ethyl]-N'-[2-[2-[2-[3-[2-(propylamino)ethylamino]propylamino]ethylamino]ethylamino]ethyl]propane-1,3-diamine
CID 21145819
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate?
The IUPAC name of N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate (CID 175750121) is N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate.
What is the SMILES notation for N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate?
The canonical SMILES for N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate is CCCCNCCNCCCC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3].
What is the InChIKey of N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate?
The InChIKey is QHQLVYDBPLHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2.3F6P.Ir/c1-3-5-7-11-9-10-12-8-6-4-2;3*1-7(2,3,4,5)6;/h11-12H,3-10H2,1-2H3;;;;/q;3*-1;+3.
What are the key properties of N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate?
N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate has a molecular weight of 799.42 g/mol, XLogP of 11.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutylethane-1,2-diamine;iridium(3+);trihexafluorophosphate is sourced from PubChem (CID 175750121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).