(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C34H12BF20NS — CID 139727973

IUPAC(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[S+](C)Cc1ccccc1C#N.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
InChIInChI=1S/C24BF20.C10H12NS/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;1-12(2)8-10-6-4-3-5-9(10)7-11/h;3-6H,8H2,1-2H3/q-1;+1
InChIKeyUQKYETYXKKQCIH-UHFFFAOYSA-N
MW857.32 g/mol
LogP7.78
Rot. Bonds6

About (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727973) has the molecular formula C34H12BF20NS and a molecular weight of 857.32 g/mol. Its IUPAC name is (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139727973
Molecular FormulaC34H12BF20NS
Molecular Weight857.32 g/mol
Exact Mass857.05
IUPAC Name(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[S+](C)Cc1ccccc1C#N.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
InChIInChI=1S/C24BF20.C10H12NS/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;1-12(2)8-10-6-4-3-5-9(10)7-11/h;3-6H,8H2,1-2H3/q-1;+1
InChIKeyUQKYETYXKKQCIH-UHFFFAOYSA-N
XLogP7.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.32
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727973) is (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](C)Cc1ccccc1C#N.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.
What is the InChIKey of (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is UQKYETYXKKQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C10H12NS/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;1-12(2)8-10-6-4-3-5-9(10)7-11/h;3-6H,8H2,1-2H3/q-1;+1.
What are the key properties of (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
(2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 857.32 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).