N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)

C44H72B2F6NO6Ru — CID 171924238

IUPACN,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)
SMILESCCCCN(CCCC)CCCC.[O-]B(O)Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[O-]B([O-])Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[Ru+3]
InChIInChI=1S/C16H23BF3O3.C16H22BF3O3.C12H27N.Ru/c2*18-16(19,20)13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)23-17(21)22;1-4-7-10-13(11-8-5-2)12-9-6-3;/h9-12,21H,1-8,13H2;9-12H,1-8,13H2;4-12H2,1-3H3;/q-1;-2;;+3
InChIKeyPMHGYOIFVJPILE-UHFFFAOYSA-N
MW947.74 g/mol
LogP10.31
Rot. Bonds31

About N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)

N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+) (PubChem CID 171924238) has the molecular formula C44H72B2F6NO6Ru and a molecular weight of 947.74 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+).

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)
PubChem CID171924238
Molecular FormulaC44H72B2F6NO6Ru
Molecular Weight947.74 g/mol
Exact Mass948.45
IUPAC NameN,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)
SMILESCCCCN(CCCC)CCCC.[O-]B(O)Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[O-]B([O-])Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[Ru+3]
InChIInChI=1S/C16H23BF3O3.C16H22BF3O3.C12H27N.Ru/c2*18-16(19,20)13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)23-17(21)22;1-4-7-10-13(11-8-5-2)12-9-6-3;/h9-12,21H,1-8,13H2;9-12H,1-8,13H2;4-12H2,1-3H3;/q-1;-2;;+3
InChIKeyPMHGYOIFVJPILE-UHFFFAOYSA-N
XLogP10.31
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.74
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)?
The IUPAC name of N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+) (CID 171924238) is N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+).
What is the SMILES notation for N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)?
The canonical SMILES for N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+) is CCCCN(CCCC)CCCC.[O-]B(O)Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[O-]B([O-])Oc1ccc(CCCCCCCCCC(F)(F)F)cc1.[Ru+3].
What is the InChIKey of N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)?
The InChIKey is PMHGYOIFVJPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF3O3.C16H22BF3O3.C12H27N.Ru/c2*18-16(19,20)13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)23-17(21)22;1-4-7-10-13(11-8-5-2)12-9-6-3;/h9-12,21H,1-8,13H2;9-12H,1-8,13H2;4-12H2,1-3H3;/q-1;-2;;+3.
What are the key properties of N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+)?
N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+) has a molecular weight of 947.74 g/mol, XLogP of 10.31, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;dioxido-[4-(10,10,10-trifluorodecyl)phenoxy]borane;hydroxy-[4-(10,10,10-trifluorodecyl)phenoxy]borinate;ruthenium(3+) is sourced from PubChem (CID 171924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).