bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate

C136H123B5F38N4O10P2S11 — CID 161140787

IUPACbis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate
SMILESC.C.C.C=[S+]c1ccccc1.CC1(C)c2ccccc2[S+](c2ccccc2)c2ccccc21.C[SH2+].Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1ccc([SH2+])cc1.FB(F)F.FB(F)F.FB(F)F.FB(F)F.FB(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])c1ccc([S+](c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1[s+]2-c1ccccc1.[F-].[F-].[F-].[F-].[F-].[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C21H19S.C20H11N2S.C19H15S.C18H13N2O4S.C18H13S.2C8H7F3O3S.C7H8S.C7H7S.C6H6S.CH4S.3CH4.5BF3.2F6P.5FH/c1-21(2)17-12-6-8-14-19(17)22(16-10-4-3-5-11-16)20-15-9-7-13-18(20)21;1-22-15-8-10-20-18(12-15)17-11-14(13-21)7-9-19(17)23(20)16-5-3-2-4-6-16;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;21-19(22)14-6-10-17(11-7-14)25(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-2-6(8(9,10)11)4-7(3-5)15(12,13)14;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2;;;;5*2-1(3)4;2*1-7(2,3,4,5)6;;;;;/h3-15H,1-2H3;2-12H;1-13H,14H2;1-13H;1-13H;2*2-4H,1H3,(H,12,13,14);2-5,8H,1H3;2-6H,1H2;1-5,7H;2H,1H3;3*1H4;;;;;;;;5*1H/q5*+1;;;;+1;;;;;;;;;;;2*-1;;;;;/p-4
InChIKeyNYAXCWKNIRWJLH-UHFFFAOYSA-J
MW3164.17 g/mol
LogP32.13
Rot. Bonds12

About bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate

bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate (PubChem CID 161140787) has the molecular formula C136H123B5F38N4O10P2S11 and a molecular weight of 3164.17 g/mol. Its IUPAC name is bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate.

Molecular Properties

Compound Namebis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate
PubChem CID161140787
Molecular FormulaC136H123B5F38N4O10P2S11
Molecular Weight3164.17 g/mol
Exact Mass3162.55
IUPAC Namebis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate
SMILESC.C.C.C=[S+]c1ccccc1.CC1(C)c2ccccc2[S+](c2ccccc2)c2ccccc21.C[SH2+].Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1ccc([SH2+])cc1.FB(F)F.FB(F)F.FB(F)F.FB(F)F.FB(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])c1ccc([S+](c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1[s+]2-c1ccccc1.[F-].[F-].[F-].[F-].[F-].[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C21H19S.C20H11N2S.C19H15S.C18H13N2O4S.C18H13S.2C8H7F3O3S.C7H8S.C7H7S.C6H6S.CH4S.3CH4.5BF3.2F6P.5FH/c1-21(2)17-12-6-8-14-19(17)22(16-10-4-3-5-11-16)20-15-9-7-13-18(20)21;1-22-15-8-10-20-18(12-15)17-11-14(13-21)7-9-19(17)23(20)16-5-3-2-4-6-16;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;21-19(22)14-6-10-17(11-7-14)25(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-2-6(8(9,10)11)4-7(3-5)15(12,13)14;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2;;;;5*2-1(3)4;2*1-7(2,3,4,5)6;;;;;/h3-15H,1-2H3;2-12H;1-13H,14H2;1-13H;1-13H;2*2-4H,1H3,(H,12,13,14);2-5,8H,1H3;2-6H,1H2;1-5,7H;2H,1H3;3*1H4;;;;;;;;5*1H/q5*+1;;;;+1;;;;;;;;;;;2*-1;;;;;/p-4
InChIKeyNYAXCWKNIRWJLH-UHFFFAOYSA-J
XLogP32.13
TPSA228.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003164.17
LogP ≤ 532.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate?
The IUPAC name of bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate (CID 161140787) is bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate.
What is the SMILES notation for bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate?
The canonical SMILES for bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate is C.C.C.C=[S+]c1ccccc1.CC1(C)c2ccccc2[S+](c2ccccc2)c2ccccc21.C[SH2+].Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1cc(C(F)(F)F)cc(S(=O)(=O)[O-])c1.Cc1ccc([SH2+])cc1.FB(F)F.FB(F)F.FB(F)F.FB(F)F.FB(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=[N+]([O-])c1ccc([S+](c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1[s+]2-c1ccccc1.[F-].[F-].[F-].[F-].[F-].[SH2+]c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.
What is the InChIKey of bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate?
The InChIKey is NYAXCWKNIRWJLH-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H19S.C20H11N2S.C19H15S.C18H13N2O4S.C18H13S.2C8H7F3O3S.C7H8S.C7H7S.C6H6S.CH4S.3CH4.5BF3.2F6P.5FH/c1-21(2)17-12-6-8-14-19(17)22(16-10-4-3-5-11-16)20-15-9-7-13-18(20)21;1-22-15-8-10-20-18(12-15)17-11-14(13-21)7-9-19(17)23(20)16-5-3-2-4-6-16;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;21-19(22)14-6-10-17(11-7-14)25(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-2-6(8(9,10)11)4-7(3-5)15(12,13)14;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2;;;;5*2-1(3)4;2*1-7(2,3,4,5)6;;;;;/h3-15H,1-2H3;2-12H;1-13H,14H2;1-13H;1-13H;2*2-4H,1H3,(H,12,13,14);2-5,8H,1H3;2-6H,1H2;1-5,7H;2H,1H3;3*1H4;;;;;;;;5*1H/q5*+1;;;;+1;;;;;;;;;;;2*-1;;;;;/p-4.
What are the key properties of bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate?
bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate has a molecular weight of 3164.17 g/mol, XLogP of 32.13, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl)-phenylsulfanium;9,9-dimethyl-10-phenylthioxanthen-10-ium;8-isocyano-5-phenyldibenzothiophen-5-ium-2-carbonitrile;methane;methylidene(phenyl)sulfanium;(4-methylphenyl)sulfanium;methylsulfanium;bis(3-methyl-5-(trifluoromethyl)benzenesulfonate);5-phenyldibenzothiophen-5-ium;phenylsulfanium;10-phenyl-9H-thioxanthen-10-ium;pentakis(trifluoroborane);pentafluoride;dihexafluorophosphate is sourced from PubChem (CID 161140787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).