CID 159871821

C90H89B2Cl6F6IMn2N14NaO14S6 — CID 159871821

IUPAC—
SMILESC.COc1cc(F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(s1)CN=C(Cl)N2.Cc1cc2nc(Cl)nc(Cl)c2s1.Cc1cc2nc(Cl)ncc2s1.Cc1sc2cnc(Cl)nc2c1I.O=C(O)C(F)(F)F.O=[Mn]=O.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C32H35FN4O4S.C14H10ClFN2OS.C13H18BFO3.C7H4Cl2N2S.C7H4ClIN2S.C7H7ClN2S.C7H5ClN2S.C2HF3O2.CH4.B.2Mn.Na.4O.H/c1-18-27(23-7-6-20(33)16-25(23)39-5)28-26(42-18)17-34-30(36-28)35-24-9-8-21(22-12-15-40-29(22)24)19-10-13-37(14-11-19)31(38)41-32(2,3)4;1-7-12(9-4-3-8(16)5-10(9)19-2)13-11(20-7)6-17-14(15)18-13;1-12(2)13(3,4)18-14(17-12)10-7-6-9(15)8-11(10)16-5;1-3-2-4-5(12-3)6(8)11-7(9)10-4;1-3-5(9)6-4(12-3)2-10-7(8)11-6;2*1-4-2-5-6(11-4)3-9-7(8)10-5;3-2(4,5)1(6)7;;;;;;;;;;/h6-9,16-17,19H,10-15H2,1-5H3,(H,34,35,36);3-6H,1-2H3;6-8H,1-5H3;2*2H,1H3;2H,3H2,1H3,(H,9,10);2-3H,1H3;(H,6,7);1H4;;;;;;;;;/q;;;;;;;;;;;;+1;;;;;-1
InChIKeyKWMODLZHTNURCC-UHFFFAOYSA-N
MW2391.29 g/mol
LogP23.53
Rot. Bonds9

About CID 159871821

CID 159871821 (PubChem CID 159871821) has the molecular formula C90H89B2Cl6F6IMn2N14NaO14S6 and a molecular weight of 2391.29 g/mol.

Molecular Properties

Compound NameCID 159871821
PubChem CID159871821
Molecular FormulaC90H89B2Cl6F6IMn2N14NaO14S6
Molecular Weight2391.29 g/mol
Exact Mass2387.09
IUPAC Name—
SMILESC.COc1cc(F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(s1)CN=C(Cl)N2.Cc1cc2nc(Cl)nc(Cl)c2s1.Cc1cc2nc(Cl)ncc2s1.Cc1sc2cnc(Cl)nc2c1I.O=C(O)C(F)(F)F.O=[Mn]=O.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C32H35FN4O4S.C14H10ClFN2OS.C13H18BFO3.C7H4Cl2N2S.C7H4ClIN2S.C7H7ClN2S.C7H5ClN2S.C2HF3O2.CH4.B.2Mn.Na.4O.H/c1-18-27(23-7-6-20(33)16-25(23)39-5)28-26(42-18)17-34-30(36-28)35-24-9-8-21(22-12-15-40-29(22)24)19-10-13-37(14-11-19)31(38)41-32(2,3)4;1-7-12(9-4-3-8(16)5-10(9)19-2)13-11(20-7)6-17-14(15)18-13;1-12(2)13(3,4)18-14(17-12)10-7-6-9(15)8-11(10)16-5;1-3-2-4-5(12-3)6(8)11-7(9)10-4;1-3-5(9)6-4(12-3)2-10-7(8)11-6;2*1-4-2-5-6(11-4)3-9-7(8)10-5;3-2(4,5)1(6)7;;;;;;;;;;/h6-9,16-17,19H,10-15H2,1-5H3,(H,34,35,36);3-6H,1-2H3;6-8H,1-5H3;2*2H,1H3;2H,3H2,1H3,(H,9,10);2-3H,1H3;(H,6,7);1H4;;;;;;;;;/q;;;;;;;;;;;;+1;;;;;-1
InChIKeyKWMODLZHTNURCC-UHFFFAOYSA-N
XLogP23.53
TPSA355.82 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds9
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002391.29
LogP ≤ 523.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159871821?
The IUPAC name of CID 159871821 (CID 159871821) is not available.
What is the SMILES notation for CID 159871821?
The canonical SMILES for CID 159871821 is C.COc1cc(F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(s1)CN=C(Cl)N2.Cc1cc2nc(Cl)nc(Cl)c2s1.Cc1cc2nc(Cl)ncc2s1.Cc1sc2cnc(Cl)nc2c1I.O=C(O)C(F)(F)F.O=[Mn]=O.O=[Mn]=O.[B].[H-].[Na+].
What is the InChIKey of CID 159871821?
The InChIKey is KWMODLZHTNURCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4S.C14H10ClFN2OS.C13H18BFO3.C7H4Cl2N2S.C7H4ClIN2S.C7H7ClN2S.C7H5ClN2S.C2HF3O2.CH4.B.2Mn.Na.4O.H/c1-18-27(23-7-6-20(33)16-25(23)39-5)28-26(42-18)17-34-30(36-28)35-24-9-8-21(22-12-15-40-29(22)24)19-10-13-37(14-11-19)31(38)41-32(2,3)4;1-7-12(9-4-3-8(16)5-10(9)19-2)13-11(20-7)6-17-14(15)18-13;1-12(2)13(3,4)18-14(17-12)10-7-6-9(15)8-11(10)16-5;1-3-2-4-5(12-3)6(8)11-7(9)10-4;1-3-5(9)6-4(12-3)2-10-7(8)11-6;2*1-4-2-5-6(11-4)3-9-7(8)10-5;3-2(4,5)1(6)7;;;;;;;;;;/h6-9,16-17,19H,10-15H2,1-5H3,(H,34,35,36);3-6H,1-2H3;6-8H,1-5H3;2*2H,1H3;2H,3H2,1H3,(H,9,10);2-3H,1H3;(H,6,7);1H4;;;;;;;;;/q;;;;;;;;;;;;+1;;;;;-1.
What are the key properties of CID 159871821?
CID 159871821 has a molecular weight of 2391.29 g/mol, XLogP of 23.53, 9 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159871821 is sourced from PubChem (CID 159871821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).