CID 139733226

C44H23BF24N2OS — CID 139733226

IUPAC—
SMILESC[S+](=O)(CC=C(C#N)C#N)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.C12H11N2OS/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(15,8-7-11(9-13)10-14)12-5-3-2-4-6-12/h1-12H;2-7H,8H2,1H3/q-1;+1
InChIKeyGVQPRYFGPUZDLZ-UHFFFAOYSA-N
MW1094.51 g/mol
LogP13.36
Rot. Bonds7

About CID 139733226

CID 139733226 (PubChem CID 139733226) has the molecular formula C44H23BF24N2OS and a molecular weight of 1094.51 g/mol.

Molecular Properties

Compound NameCID 139733226
PubChem CID139733226
Molecular FormulaC44H23BF24N2OS
Molecular Weight1094.51 g/mol
Exact Mass1094.12
IUPAC Name—
SMILESC[S+](=O)(CC=C(C#N)C#N)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.C12H11N2OS/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(15,8-7-11(9-13)10-14)12-5-3-2-4-6-12/h1-12H;2-7H,8H2,1H3/q-1;+1
InChIKeyGVQPRYFGPUZDLZ-UHFFFAOYSA-N
XLogP13.36
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.51
LogP ≤ 513.36
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 139733226?
The IUPAC name of CID 139733226 (CID 139733226) is not available.
What is the SMILES notation for CID 139733226?
The canonical SMILES for CID 139733226 is C[S+](=O)(CC=C(C#N)C#N)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 139733226?
The InChIKey is GVQPRYFGPUZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H11N2OS/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(15,8-7-11(9-13)10-14)12-5-3-2-4-6-12/h1-12H;2-7H,8H2,1H3/q-1;+1.
What are the key properties of CID 139733226?
CID 139733226 has a molecular weight of 1094.51 g/mol, XLogP of 13.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733226 is sourced from PubChem (CID 139733226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).