CID 139733053

C48H31BF24O2S — CID 139733053

IUPAC—
SMILESCCOc1ccc(C[S+](C)(=O)c2ccccc2)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.C16H19O2S/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;1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1
InChIKeyPHEDWELYWNHPHH-UHFFFAOYSA-N
MW1138.60 g/mol
LogP14.99
Rot. Bonds9

About CID 139733053

CID 139733053 (PubChem CID 139733053) has the molecular formula C48H31BF24O2S and a molecular weight of 1138.60 g/mol.

Molecular Properties

Compound NameCID 139733053
PubChem CID139733053
Molecular FormulaC48H31BF24O2S
Molecular Weight1138.60 g/mol
Exact Mass1138.18
IUPAC Name—
SMILESCCOc1ccc(C[S+](C)(=O)c2ccccc2)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.C16H19O2S/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;1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1
InChIKeyPHEDWELYWNHPHH-UHFFFAOYSA-N
XLogP14.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.60
LogP ≤ 514.99
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'}

Analyze CID 139733053 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 139733194
CID 139733194
CID 139732812
CID 139732812
1-[(4-ethoxyphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731722
CID 139732901
CID 139732901
CID 139733226
CID 139733226
CID 139733562
CID 139733562
CID 139733556
CID 139733556
CID 139748209
CID 139748209
CID 139732941
CID 139732941
CID 139733304
CID 139733304
2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740711
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943

Frequently Asked Questions

What is the IUPAC name of CID 139733053?
The IUPAC name of CID 139733053 (CID 139733053) is not available.
What is the SMILES notation for CID 139733053?
The canonical SMILES for CID 139733053 is CCOc1ccc(C[S+](C)(=O)c2ccccc2)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 139733053?
The InChIKey is PHEDWELYWNHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H19O2S/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;1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1.
What are the key properties of CID 139733053?
CID 139733053 has a molecular weight of 1138.60 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733053 is sourced from PubChem (CID 139733053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).