CID 139733627

C52H29BF24N2O2S — CID 139733627

IUPAC—
SMILESFC(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.N#CC(C#N)=CC[S+](=O)(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H12BF24.C20H17N2O2S/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;21-13-18(14-22)11-12-25(24,15-17-7-3-1-4-8-17)16-20(23)19-9-5-2-6-10-19/h1-12H;1-11H,12,15-16H2/q-1;+1
InChIKeyBQDPXYJMHVMYMA-UHFFFAOYSA-N
MW1212.65 g/mol
LogP14.76
Rot. Bonds11

About CID 139733627

CID 139733627 (PubChem CID 139733627) has the molecular formula C52H29BF24N2O2S and a molecular weight of 1212.65 g/mol.

Molecular Properties

Compound NameCID 139733627
PubChem CID139733627
Molecular FormulaC52H29BF24N2O2S
Molecular Weight1212.65 g/mol
Exact Mass1212.17
IUPAC Name—
SMILESFC(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.N#CC(C#N)=CC[S+](=O)(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H12BF24.C20H17N2O2S/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;21-13-18(14-22)11-12-25(24,15-17-7-3-1-4-8-17)16-20(23)19-9-5-2-6-10-19/h1-12H;1-11H,12,15-16H2/q-1;+1
InChIKeyBQDPXYJMHVMYMA-UHFFFAOYSA-N
XLogP14.76
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.65
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

CID 139732759
CID 139732759
CID 139733226
CID 139733226
CID 139733466
CID 139733466
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084
CID 139733562
CID 139733562
CID 139733556
CID 139733556
CID 139733506
CID 139733506
CID 139733194
CID 139733194
CID 139732941
CID 139732941
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
1-phenyl-2-[4-(trichloromethyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732564
2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739772

Frequently Asked Questions

What is the IUPAC name of CID 139733627?
The IUPAC name of CID 139733627 (CID 139733627) is not available.
What is the SMILES notation for CID 139733627?
The canonical SMILES for CID 139733627 is 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.N#CC(C#N)=CC[S+](=O)(CC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 139733627?
The InChIKey is BQDPXYJMHVMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H17N2O2S/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;21-13-18(14-22)11-12-25(24,15-17-7-3-1-4-8-17)16-20(23)19-9-5-2-6-10-19/h1-12H;1-11H,12,15-16H2/q-1;+1.
What are the key properties of CID 139733627?
CID 139733627 has a molecular weight of 1212.65 g/mol, XLogP of 14.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733627 is sourced from PubChem (CID 139733627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).