CID 139748342

C46H31BF24O4S — CID 139748342

IUPAC—
SMILESCC(C)OC(=O)c1ccc(C(=O)C[S+](C)(C)=O)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.C14H19O4S/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;1-10(2)18-14(16)12-7-5-11(6-8-12)13(15)9-19(3,4)17/h1-12H;5-8,10H,9H2,1-4H3/q-1;+1
InChIKeyNQUPJZYDMWSCMX-UHFFFAOYSA-N
MW1146.58 g/mol
LogP13.41
Rot. Bonds9

About CID 139748342

CID 139748342 (PubChem CID 139748342) has the molecular formula C46H31BF24O4S and a molecular weight of 1146.58 g/mol.

Molecular Properties

Compound NameCID 139748342
PubChem CID139748342
Molecular FormulaC46H31BF24O4S
Molecular Weight1146.58 g/mol
Exact Mass1146.17
IUPAC Name—
SMILESCC(C)OC(=O)c1ccc(C(=O)C[S+](C)(C)=O)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.C14H19O4S/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;1-10(2)18-14(16)12-7-5-11(6-8-12)13(15)9-19(3,4)17/h1-12H;5-8,10H,9H2,1-4H3/q-1;+1
InChIKeyNQUPJZYDMWSCMX-UHFFFAOYSA-N
XLogP13.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.58
LogP ≤ 513.41
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139748342?
The IUPAC name of CID 139748342 (CID 139748342) is not available.
What is the SMILES notation for CID 139748342?
The canonical SMILES for CID 139748342 is CC(C)OC(=O)c1ccc(C(=O)C[S+](C)(C)=O)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 139748342?
The InChIKey is NQUPJZYDMWSCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H19O4S/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;1-10(2)18-14(16)12-7-5-11(6-8-12)13(15)9-19(3,4)17/h1-12H;5-8,10H,9H2,1-4H3/q-1;+1.
What are the key properties of CID 139748342?
CID 139748342 has a molecular weight of 1146.58 g/mol, XLogP of 13.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139748342 is sourced from PubChem (CID 139748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).