dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

C78H77BF31N — CID 156853074

IUPACdioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CC(F)(F)F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40BF28.C38H76F3N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h;3-37H2,1-2H3/q-1;/p+1
InChIKeyNAXDAZNYELQXSO-UHFFFAOYSA-O
MW1628.23 g/mol
LogP24.53
Rot. Bonds39

About dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (PubChem CID 156853074) has the molecular formula C78H77BF31N and a molecular weight of 1628.23 g/mol. Its IUPAC name is dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

Molecular Properties

Compound Namedioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
PubChem CID156853074
Molecular FormulaC78H77BF31N
Molecular Weight1628.23 g/mol
Exact Mass1627.57
IUPAC Namedioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CC(F)(F)F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40BF28.C38H76F3N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h;3-37H2,1-2H3/q-1;/p+1
InChIKeyNAXDAZNYELQXSO-UHFFFAOYSA-O
XLogP24.53
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001628.23
LogP ≤ 524.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The IUPAC name of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (CID 156853074) is dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.
What is the SMILES notation for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The canonical SMILES for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CC(F)(F)F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F.
What is the InChIKey of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The InChIKey is NAXDAZNYELQXSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C38H76F3N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h;3-37H2,1-2H3/q-1;/p+1.
What are the key properties of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide has a molecular weight of 1628.23 g/mol, XLogP of 24.53, 39 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 156853074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).