azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C50H32BF24N3OS — CID 139728004

IUPACazidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc(C)c([S+](CN=[N+]=[N-])CC(=O)c2ccccc2)c(C)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.C18H20N3OS/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;1-13-9-14(2)18(15(3)10-13)23(12-20-21-19)11-17(22)16-7-5-4-6-8-16/h1-12H;4-10H,11-12H2,1-3H3/q-1;+1
InChIKeyNYMDOKNPTQBURJ-UHFFFAOYSA-N
MW1189.66 g/mol
LogP15.95
Rot. Bonds10

About azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728004) has the molecular formula C50H32BF24N3OS and a molecular weight of 1189.66 g/mol. Its IUPAC name is azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameazidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139728004
Molecular FormulaC50H32BF24N3OS
Molecular Weight1189.66 g/mol
Exact Mass1189.20
IUPAC Nameazidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc(C)c([S+](CN=[N+]=[N-])CC(=O)c2ccccc2)c(C)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.C18H20N3OS/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;1-13-9-14(2)18(15(3)10-13)23(12-20-21-19)11-17(22)16-7-5-4-6-8-16/h1-12H;4-10H,11-12H2,1-3H3/q-1;+1
InChIKeyNYMDOKNPTQBURJ-UHFFFAOYSA-N
XLogP15.95
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.66
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727820
dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727950
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
CID 139733562
CID 139733562
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-[3-(azidomethyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738436
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
methyl-phenacyl-pyren-1-ylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728041
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742048

Frequently Asked Questions

What is the IUPAC name of azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728004) is azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cc(C)c([S+](CN=[N+]=[N-])CC(=O)c2ccccc2)c(C)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 azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is NYMDOKNPTQBURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H20N3OS/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;1-13-9-14(2)18(15(3)10-13)23(12-20-21-19)11-17(22)16-7-5-4-6-8-16/h1-12H;4-10H,11-12H2,1-3H3/q-1;+1.
What are the key properties of azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1189.66 g/mol, XLogP of 15.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).