CID 159161204

C121H108ClF9HgN21Na2O24S4 — CID 159161204

IUPAC—
SMILESCOC(=O)C(C(=O)OC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.COC(=O)CC(=O)OC.COC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.C[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(CC(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[Hg].[Na+].[Na]
InChIInChI=1S/C30H24F3N5O4S.C23H18F3N5O2.C18H17N3O6S.C16H15N3O4S.C15H13F3N2O.C13H10ClN3O2S.C5H8O4.CH3O.Hg.2Na/c1-18-6-10-23(11-7-18)43(41,42)38-13-12-24-26(34-17-35-28(24)38)16-27(39)37-25-15-22(9-8-19(25)2)36-29(40)20-4-3-5-21(14-20)30(31,32)33;1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19;1-11-4-6-12(7-5-11)28(24,25)21-9-8-13-15(19-10-20-16(13)21)14(17(22)26-2)18(23)27-3;1-11-3-5-12(6-4-11)24(21,22)19-8-7-13-14(9-15(20)23-2)17-10-18-16(13)19;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-8-4(6)3-5(7)9-2;1-2;;;/h3-15,17H,16H2,1-2H3,(H,36,40)(H,37,39);2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29);4-10,14H,1-3H3;3-8,10H,9H2,1-2H3;2-8H,19H2,1H3,(H,20,21);2-8H,1H3;3H2,1-2H3;1H3;;;/q;;;;;;;-1;;;+1
InChIKeyKKMSPRZGYOFFEQ-UHFFFAOYSA-N
MW2821.59 g/mol
LogP15.35
Rot. Bonds27

About CID 159161204

CID 159161204 (PubChem CID 159161204) has the molecular formula C121H108ClF9HgN21Na2O24S4 and a molecular weight of 2821.59 g/mol.

Molecular Properties

Compound NameCID 159161204
PubChem CID159161204
Molecular FormulaC121H108ClF9HgN21Na2O24S4
Molecular Weight2821.59 g/mol
Exact Mass2820.58
IUPAC Name—
SMILESCOC(=O)C(C(=O)OC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.COC(=O)CC(=O)OC.COC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.C[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(CC(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[Hg].[Na+].[Na]
InChIInChI=1S/C30H24F3N5O4S.C23H18F3N5O2.C18H17N3O6S.C16H15N3O4S.C15H13F3N2O.C13H10ClN3O2S.C5H8O4.CH3O.Hg.2Na/c1-18-6-10-23(11-7-18)43(41,42)38-13-12-24-26(34-17-35-28(24)38)16-27(39)37-25-15-22(9-8-19(25)2)36-29(40)20-4-3-5-21(14-20)30(31,32)33;1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19;1-11-4-6-12(7-5-11)28(24,25)21-9-8-13-15(19-10-20-16(13)21)14(17(22)26-2)18(23)27-3;1-11-3-5-12(6-4-11)24(21,22)19-8-7-13-14(9-15(20)23-2)17-10-18-16(13)19;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-8-4(6)3-5(7)9-2;1-2;;;/h3-15,17H,16H2,1-2H3,(H,36,40)(H,37,39);2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29);4-10,14H,1-3H3;3-8,10H,9H2,1-2H3;2-8H,19H2,1H3,(H,20,21);2-8H,1H3;3H2,1-2H3;1H3;;;/q;;;;;;;-1;;;+1
InChIKeyKKMSPRZGYOFFEQ-UHFFFAOYSA-N
XLogP15.35
TPSA627.05 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds27
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002821.59
LogP ≤ 515.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159161204?
The IUPAC name of CID 159161204 (CID 159161204) is not available.
What is the SMILES notation for CID 159161204?
The canonical SMILES for CID 159161204 is COC(=O)C(C(=O)OC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.COC(=O)CC(=O)OC.COC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.C[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(CC(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.[Hg].[Na+].[Na].
What is the InChIKey of CID 159161204?
The InChIKey is KKMSPRZGYOFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O4S.C23H18F3N5O2.C18H17N3O6S.C16H15N3O4S.C15H13F3N2O.C13H10ClN3O2S.C5H8O4.CH3O.Hg.2Na/c1-18-6-10-23(11-7-18)43(41,42)38-13-12-24-26(34-17-35-28(24)38)16-27(39)37-25-15-22(9-8-19(25)2)36-29(40)20-4-3-5-21(14-20)30(31,32)33;1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19;1-11-4-6-12(7-5-11)28(24,25)21-9-8-13-15(19-10-20-16(13)21)14(17(22)26-2)18(23)27-3;1-11-3-5-12(6-4-11)24(21,22)19-8-7-13-14(9-15(20)23-2)17-10-18-16(13)19;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-8-4(6)3-5(7)9-2;1-2;;;/h3-15,17H,16H2,1-2H3,(H,36,40)(H,37,39);2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29);4-10,14H,1-3H3;3-8,10H,9H2,1-2H3;2-8H,19H2,1H3,(H,20,21);2-8H,1H3;3H2,1-2H3;1H3;;;/q;;;;;;;-1;;;+1.
What are the key properties of CID 159161204?
CID 159161204 has a molecular weight of 2821.59 g/mol, XLogP of 15.35, 27 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159161204 is sourced from PubChem (CID 159161204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).