[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)

C28H34B2F12NO6Ru — CID 171924940

About [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+) (PubChem CID 171924940) has the molecular formula C28H34B2F12NO6Ru and a molecular weight of 831.25 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+).

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)
• PubChem CID: 171924940
• Molecular Formula: C28H34B2F12NO6Ru
• Molecular Weight: 831.25 g/mol
• Exact Mass: 832.14
• IUPAC Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)
• SMILES: CCCCN(CCCC)CCCC.[O-]B(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Ru+3]
• InChI: InChI=1S/C12H27N.C8H4BF6O3.C8H3BF6O3.Ru/c1-4-7-10-13(11-8-5-2)12-9-6-3;2*10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;/h4-12H2,1-3H3;1-3,16H;1-3H;/q;-1;-2;+3
• InChIKey: SMYAJMRIRODKOK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 111.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.25
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)?

The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+) (CID 171924940) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+).

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+) is CCCCN(CCCC)CCCC.[O-]B(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Ru+3].

What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)?

The InChIKey is SMYAJMRIRODKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C8H4BF6O3.C8H3BF6O3.Ru/c1-4-7-10-13(11-8-5-2)12-9-6-3;2*10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;/h4-12H2,1-3H3;1-3,16H;1-3H;/q;-1;-2;+3.

What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)?

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+) has a molecular weight of 831.25 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+) is sourced from PubChem (CID 171924940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).