tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C45H15BF20N3O9S3- — CID 173148126

IUPACtris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24BF20.3C7H5NO3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;3*8-5-6-1-3-7(4-2-6)12(9,10)11/h;3*1-4H,(H,9,10,11)/q-1;;;
InChIKeyPDQXZFDIYHKCCK-UHFFFAOYSA-N
MW1228.60 g/mol
LogP8.26
Rot. Bonds7

About tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 173148126) has the molecular formula C45H15BF20N3O9S3- and a molecular weight of 1228.60 g/mol. Its IUPAC name is tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Nametris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID173148126
Molecular FormulaC45H15BF20N3O9S3-
Molecular Weight1228.60 g/mol
Exact Mass1227.97
IUPAC Nametris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24BF20.3C7H5NO3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;3*8-5-6-1-3-7(4-2-6)12(9,10)11/h;3*1-4H,(H,9,10,11)/q-1;;;
InChIKeyPDQXZFDIYHKCCK-UHFFFAOYSA-N
XLogP8.26
TPSA234.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.60
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22676427
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
CID 139733367
CID 139733367
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
4-(2-phenylethynyl)benzenesulfonic acid
CID 19833141
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid
CID 126594145
benzonitrile;trifluoromethanesulfonic acid
CID 174512236
(4-cyanophenyl)sulfamic acid
CID 15847253
4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738926

Frequently Asked Questions

What is the IUPAC name of tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 173148126) is tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is PDQXZFDIYHKCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.3C7H5NO3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;3*8-5-6-1-3-7(4-2-6)12(9,10)11/h;3*1-4H,(H,9,10,11)/q-1;;;.
What are the key properties of tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1228.60 g/mol, XLogP of 8.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 173148126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).