sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide

C24H16BF36Na — CID 23721151

IUPACsodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[B-](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C24H16BF36.Na/c26-9(27,13(34,35)17(42,43)21(50,51)52)1-5-25(6-2-10(28,29)14(36,37)18(44,45)22(53,54)55,7-3-11(30,31)15(38,39)19(46,47)23(56,57)58)8-4-12(32,33)16(40,41)20(48,49)24(59,60)61;/h1-8H2;/q-1;+1
InChIKeyIYAAIJLCNDGRNV-UHFFFAOYSA-N
MW1022.12 g/mol
LogP11.87
Rot. Bonds20

About sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide

sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide (PubChem CID 23721151) has the molecular formula C24H16BF36Na and a molecular weight of 1022.12 g/mol. Its IUPAC name is sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide.

Molecular Properties

Compound Namesodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide
PubChem CID23721151
Molecular FormulaC24H16BF36Na
Molecular Weight1022.12 g/mol
Exact Mass1022.07
IUPAC Namesodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[B-](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C24H16BF36.Na/c26-9(27,13(34,35)17(42,43)21(50,51)52)1-5-25(6-2-10(28,29)14(36,37)18(44,45)22(53,54)55,7-3-11(30,31)15(38,39)19(46,47)23(56,57)58)8-4-12(32,33)16(40,41)20(48,49)24(59,60)61;/h1-8H2;/q-1;+1
InChIKeyIYAAIJLCNDGRNV-UHFFFAOYSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.12
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide with MolForge

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Related Compounds

sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
CID 101489240
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 2783341
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
dichloro-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane
CID 121233877
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
CID 138394806

Frequently Asked Questions

What is the IUPAC name of sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide?
The IUPAC name of sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide (CID 23721151) is sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide.
What is the SMILES notation for sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide?
The canonical SMILES for sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[B-](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide?
The InChIKey is IYAAIJLCNDGRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BF36.Na/c26-9(27,13(34,35)17(42,43)21(50,51)52)1-5-25(6-2-10(28,29)14(36,37)18(44,45)22(53,54)55,7-3-11(30,31)15(38,39)19(46,47)23(56,57)58)8-4-12(32,33)16(40,41)20(48,49)24(59,60)61;/h1-8H2;/q-1;+1.
What are the key properties of sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide?
sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide has a molecular weight of 1022.12 g/mol, XLogP of 11.87, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)boranuide is sourced from PubChem (CID 23721151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).