CID 139733466

C39H21BF24N2OS — CID 139733466

IUPAC—
SMILESC[S+](C)(=O)CC=C(C#N)C#N.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.C7H9N2OS/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;1-11(2,10)4-3-7(5-8)6-9/h1-12H;3H,4H2,1-2H3/q-1;+1
InChIKeyCXJZAMWXDAUBQA-UHFFFAOYSA-N
MW1032.44 g/mol
LogP11.93
Rot. Bonds6

About CID 139733466

CID 139733466 (PubChem CID 139733466) has the molecular formula C39H21BF24N2OS and a molecular weight of 1032.44 g/mol.

Molecular Properties

Compound NameCID 139733466
PubChem CID139733466
Molecular FormulaC39H21BF24N2OS
Molecular Weight1032.44 g/mol
Exact Mass1032.11
IUPAC Name—
SMILESC[S+](C)(=O)CC=C(C#N)C#N.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.C7H9N2OS/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;1-11(2,10)4-3-7(5-8)6-9/h1-12H;3H,4H2,1-2H3/q-1;+1
InChIKeyCXJZAMWXDAUBQA-UHFFFAOYSA-N
XLogP11.93
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.44
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 139733466 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

CID 139733226
CID 139733226
CID 139732759
CID 139732759
CID 139733627
CID 139733627
2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739772
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
cobalt(3+);tris(ethane-1,2-diamine);tris(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);tetradecahydrate
CID 24938695
2-(dicyanomethylidene)octyl-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728078
CID 139733194
CID 139733194
CID 139748209
CID 139748209
2-(3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-ylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732152
2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139052308

Frequently Asked Questions

What is the IUPAC name of CID 139733466?
The IUPAC name of CID 139733466 (CID 139733466) is not available.
What is the SMILES notation for CID 139733466?
The canonical SMILES for CID 139733466 is C[S+](C)(=O)CC=C(C#N)C#N.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 CID 139733466?
The InChIKey is CXJZAMWXDAUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C7H9N2OS/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;1-11(2,10)4-3-7(5-8)6-9/h1-12H;3H,4H2,1-2H3/q-1;+1.
What are the key properties of CID 139733466?
CID 139733466 has a molecular weight of 1032.44 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733466 is sourced from PubChem (CID 139733466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).