CID 158336787

C82H59F9I8O17S6 — CID 158336787

IUPAC—
SMILESFC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CF)Oc1c(I)cc(I)cc1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=S(=O)([O-])F
InChIInChI=1S/C19H14F3S.C18H14FS.C18H14IS.C10H7F3I2O6S.C9H8I2O6S.C8H4FI3O2.FHO3S/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-3-7(13)14-8-5(11)1-4(10)2-6(8)12;1-5(2,3)4/h1-14H;2*1-14H;1-2,7,16H,3H2,(H,18,19,20);3-4,12H,1-2H2,(H,14,15,16);1-2H,3H2;(H,2,3,4)/q3*+1;;;;/p-3
InChIKeyGQRIDNSAGVEUIC-UHFFFAOYSA-K
MW2694.97 g/mol
LogP22.44
Rot. Bonds19

About CID 158336787

CID 158336787 (PubChem CID 158336787) has the molecular formula C82H59F9I8O17S6 and a molecular weight of 2694.97 g/mol.

Molecular Properties

Compound NameCID 158336787
PubChem CID158336787
Molecular FormulaC82H59F9I8O17S6
Molecular Weight2694.97 g/mol
Exact Mass2693.43
IUPAC Name—
SMILESFC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CF)Oc1c(I)cc(I)cc1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=S(=O)([O-])F
InChIInChI=1S/C19H14F3S.C18H14FS.C18H14IS.C10H7F3I2O6S.C9H8I2O6S.C8H4FI3O2.FHO3S/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-3-7(13)14-8-5(11)1-4(10)2-6(8)12;1-5(2,3)4/h1-14H;2*1-14H;1-2,7,16H,3H2,(H,18,19,20);3-4,12H,1-2H2,(H,14,15,16);1-2H,3H2;(H,2,3,4)/q3*+1;;;;/p-3
InChIKeyGQRIDNSAGVEUIC-UHFFFAOYSA-K
XLogP22.44
TPSA290.96 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002694.97
LogP ≤ 522.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 158336787 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 158336787?
The IUPAC name of CID 158336787 (CID 158336787) is not available.
What is the SMILES notation for CID 158336787?
The canonical SMILES for CID 158336787 is FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CF)Oc1c(I)cc(I)cc1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=S(=O)([O-])F.
What is the InChIKey of CID 158336787?
The InChIKey is GQRIDNSAGVEUIC-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H14F3S.C18H14FS.C18H14IS.C10H7F3I2O6S.C9H8I2O6S.C8H4FI3O2.FHO3S/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-3-7(13)14-8-5(11)1-4(10)2-6(8)12;1-5(2,3)4/h1-14H;2*1-14H;1-2,7,16H,3H2,(H,18,19,20);3-4,12H,1-2H2,(H,14,15,16);1-2H,3H2;(H,2,3,4)/q3*+1;;;;/p-3.
What are the key properties of CID 158336787?
CID 158336787 has a molecular weight of 2694.97 g/mol, XLogP of 22.44, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158336787 is sourced from PubChem (CID 158336787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).