dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C41H24BF24NO2S — CID 87694359

IUPACdimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)Cc1cccc([N+](=O)[O-])c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C9H12NO2S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13(2)7-8-4-3-5-9(6-8)10(11)12/h1-12H;3-6H,7H2,1-2H3/q-1;+1
InChIKeyUPASKZBCEGNTNH-UHFFFAOYSA-N
MW1061.48 g/mol
LogP13.19
Rot. Bonds7

About dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 87694359) has the molecular formula C41H24BF24NO2S and a molecular weight of 1061.48 g/mol. Its IUPAC name is dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID87694359
Molecular FormulaC41H24BF24NO2S
Molecular Weight1061.48 g/mol
Exact Mass1061.12
IUPAC Namedimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC[S+](C)Cc1cccc([N+](=O)[O-])c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C9H12NO2S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13(2)7-8-4-3-5-9(6-8)10(11)12/h1-12H;3-6H,7H2,1-2H3/q-1;+1
InChIKeyUPASKZBCEGNTNH-UHFFFAOYSA-N
XLogP13.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.48
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(4-hydroxyphenyl)methyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727631
1-benzyl-2-(3-nitrophenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736551
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-(1,3-benzothiazol-3-ium-3-yl)-1-(3-nitrophenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744308
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 87694359) is dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[S+](C)Cc1cccc([N+](=O)[O-])c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UPASKZBCEGNTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C9H12NO2S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13(2)7-8-4-3-5-9(6-8)10(11)12/h1-12H;3-6H,7H2,1-2H3/q-1;+1.
What are the key properties of dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1061.48 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3-nitrophenyl)methyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 87694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).