CID 139733194

C46H27BF24OS — CID 139733194

IUPAC—
SMILESC[S+](=O)(Cc1ccccc1)c1ccccc1.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.C14H15OS/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;1-16(15,14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h1-12H;2-11H,12H2,1H3/q-1;+1
InChIKeyGZGHHINCZDOZDX-UHFFFAOYSA-N
MW1094.55 g/mol
LogP14.59
Rot. Bonds7

About CID 139733194

CID 139733194 (PubChem CID 139733194) has the molecular formula C46H27BF24OS and a molecular weight of 1094.55 g/mol.

Molecular Properties

Compound NameCID 139733194
PubChem CID139733194
Molecular FormulaC46H27BF24OS
Molecular Weight1094.55 g/mol
Exact Mass1094.15
IUPAC Name—
SMILESC[S+](=O)(Cc1ccccc1)c1ccccc1.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.C14H15OS/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;1-16(15,14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h1-12H;2-11H,12H2,1H3/q-1;+1
InChIKeyGZGHHINCZDOZDX-UHFFFAOYSA-N
XLogP14.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.55
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 139733194 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 139733194?
The IUPAC name of CID 139733194 (CID 139733194) is not available.
What is the SMILES notation for CID 139733194?
The canonical SMILES for CID 139733194 is C[S+](=O)(Cc1ccccc1)c1ccccc1.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 139733194?
The InChIKey is GZGHHINCZDOZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H15OS/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;1-16(15,14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h1-12H;2-11H,12H2,1H3/q-1;+1.
What are the key properties of CID 139733194?
CID 139733194 has a molecular weight of 1094.55 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733194 is sourced from PubChem (CID 139733194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).