CID 139733506

C56H33BF24O2S — CID 139733506

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(Cc2ccccc2)cc1.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.C24H21O2S/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;1-27(26,17-16-20-8-4-2-5-9-20)19-24(25)23-14-12-22(13-15-23)18-21-10-6-3-7-11-21/h1-12H;2-15H,18-19H2,1H3/q-1;+1
InChIKeyRTLVWCPUXXRASH-UHFFFAOYSA-N
MW1236.71 g/mol
LogP15.81
Rot. Bonds9

About CID 139733506

CID 139733506 (PubChem CID 139733506) has the molecular formula C56H33BF24O2S and a molecular weight of 1236.71 g/mol.

Molecular Properties

Compound NameCID 139733506
PubChem CID139733506
Molecular FormulaC56H33BF24O2S
Molecular Weight1236.71 g/mol
Exact Mass1236.19
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(Cc2ccccc2)cc1.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.C24H21O2S/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;1-27(26,17-16-20-8-4-2-5-9-20)19-24(25)23-14-12-22(13-15-23)18-21-10-6-3-7-11-21/h1-12H;2-15H,18-19H2,1H3/q-1;+1
InChIKeyRTLVWCPUXXRASH-UHFFFAOYSA-N
XLogP15.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.71
LogP ≤ 515.81
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 139732901
CID 139732901
CID 139733144
CID 139733144
CID 139732941
CID 139732941
CID 139733562
CID 139733562
CID 139733556
CID 139733556
CID 139733367
CID 139733367
CID 139733627
CID 139733627
CID 139733194
CID 139733194
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
methyl-phenacyl-(2-sulfanylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727950
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
bis(cyanomethyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728084

Frequently Asked Questions

What is the IUPAC name of CID 139733506?
The IUPAC name of CID 139733506 (CID 139733506) is not available.
What is the SMILES notation for CID 139733506?
The canonical SMILES for CID 139733506 is C[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(Cc2ccccc2)cc1.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 139733506?
The InChIKey is RTLVWCPUXXRASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H21O2S/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;1-27(26,17-16-20-8-4-2-5-9-20)19-24(25)23-14-12-22(13-15-23)18-21-10-6-3-7-11-21/h1-12H;2-15H,18-19H2,1H3/q-1;+1.
What are the key properties of CID 139733506?
CID 139733506 has a molecular weight of 1236.71 g/mol, XLogP of 15.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733506 is sourced from PubChem (CID 139733506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).