CID 158483950

C99H119Br4Cl5F7MgN21Na2O21 — CID 158483950

IUPAC—
SMILESC.C.CC(C)(O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)O.CCOC(=O)c1cc(F)c[nH]1.CCOC(=O)c1cc(F)cn1N.CCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.CCOCC.CO.COC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.Cl.N.N.N.NC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.NCl.O=C(Cl)c1ccc(Br)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cc(F)cc12.[CH3-].[Cl-].[Mg+2].[Na+].[Na+].[O-]Cl.[OH-]
InChIInChI=1S/C15H14FN3O2.C14H12BrFN2O3.C14H10FN3O3.C12H9BrFN3O2.C12H7BrFN3O.C7H4BrClO.C7H9FN2O2.C7H8FNO2.C4H10O.C3H8O.CH4O.2CH4.CH3.ClH2N.ClO.2ClH.Mg.3H3N.2Na.H2O/c1-15(2,21)10-5-3-9(4-6-10)13-17-14(20)12-7-11(16)8-19(12)18-13;1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9;1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12;13-8-3-1-7(2-4-8)12(19)16-17-6-9(14)5-10(17)11(15)18;13-8-3-1-7(2-4-8)11-15-12(18)10-5-9(14)6-17(10)16-11;8-6-3-1-5(2-4-6)7(9)10;1-2-12-7(11)6-3-5(8)4-10(6)9;1-2-11-7(10)6-3-5(8)4-9-6;1-3-5-4-2;1-3(2)4;1-2;;;;2*1-2;;;;;;;;;/h3-8,21H,1-2H3,(H,17,18,20);3-8H,2H2,1H3,(H,17,19);2-7H,1H3,(H,16,17,19);1-6H,(H2,15,18)(H,16,19);1-6H,(H,15,16,18);1-4H;3-4H,2,9H2,1H3;3-4,9H,2H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;2H,1H3;2*1H4;1H3;2H2;;2*1H;;3*1H3;;;1H2/q;;;;;;;;;;;;;-1;;-1;;;+2;;;;2*+1;/p-2
InChIKeyGJIMAGQBVGPVNL-UHFFFAOYSA-L
MW2639.32 g/mol
LogP9.48
Rot. Bonds19

About CID 158483950

CID 158483950 (PubChem CID 158483950) has the molecular formula C99H119Br4Cl5F7MgN21Na2O21 and a molecular weight of 2639.32 g/mol.

Molecular Properties

Compound NameCID 158483950
PubChem CID158483950
Molecular FormulaC99H119Br4Cl5F7MgN21Na2O21
Molecular Weight2639.32 g/mol
Exact Mass2631.36
IUPAC Name—
SMILESC.C.CC(C)(O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)O.CCOC(=O)c1cc(F)c[nH]1.CCOC(=O)c1cc(F)cn1N.CCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.CCOCC.CO.COC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.Cl.N.N.N.NC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.NCl.O=C(Cl)c1ccc(Br)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cc(F)cc12.[CH3-].[Cl-].[Mg+2].[Na+].[Na+].[O-]Cl.[OH-]
InChIInChI=1S/C15H14FN3O2.C14H12BrFN2O3.C14H10FN3O3.C12H9BrFN3O2.C12H7BrFN3O.C7H4BrClO.C7H9FN2O2.C7H8FNO2.C4H10O.C3H8O.CH4O.2CH4.CH3.ClH2N.ClO.2ClH.Mg.3H3N.2Na.H2O/c1-15(2,21)10-5-3-9(4-6-10)13-17-14(20)12-7-11(16)8-19(12)18-13;1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9;1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12;13-8-3-1-7(2-4-8)12(19)16-17-6-9(14)5-10(17)11(15)18;13-8-3-1-7(2-4-8)11-15-12(18)10-5-9(14)6-17(10)16-11;8-6-3-1-5(2-4-6)7(9)10;1-2-12-7(11)6-3-5(8)4-10(6)9;1-2-11-7(10)6-3-5(8)4-9-6;1-3-5-4-2;1-3(2)4;1-2;;;;2*1-2;;;;;;;;;/h3-8,21H,1-2H3,(H,17,18,20);3-8H,2H2,1H3,(H,17,19);2-7H,1H3,(H,16,17,19);1-6H,(H2,15,18)(H,16,19);1-6H,(H,15,16,18);1-4H;3-4H,2,9H2,1H3;3-4,9H,2H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;2H,1H3;2*1H4;1H3;2H2;;2*1H;;3*1H3;;;1H2/q;;;;;;;;;;;;;-1;;-1;;;+2;;;;2*+1;/p-2
InChIKeyGJIMAGQBVGPVNL-UHFFFAOYSA-L
XLogP9.48
TPSA684.64 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002639.32
LogP ≤ 59.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158483950?
The IUPAC name of CID 158483950 (CID 158483950) is not available.
What is the SMILES notation for CID 158483950?
The canonical SMILES for CID 158483950 is C.C.CC(C)(O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)O.CCOC(=O)c1cc(F)c[nH]1.CCOC(=O)c1cc(F)cn1N.CCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.CCOCC.CO.COC(=O)c1ccc(-c2nn3cc(F)cc3c(=O)[nH]2)cc1.Cl.N.N.N.NC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.NCl.O=C(Cl)c1ccc(Br)cc1.O=c1[nH]c(-c2ccc(Br)cc2)nn2cc(F)cc12.[CH3-].[Cl-].[Mg+2].[Na+].[Na+].[O-]Cl.[OH-].
What is the InChIKey of CID 158483950?
The InChIKey is GJIMAGQBVGPVNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14FN3O2.C14H12BrFN2O3.C14H10FN3O3.C12H9BrFN3O2.C12H7BrFN3O.C7H4BrClO.C7H9FN2O2.C7H8FNO2.C4H10O.C3H8O.CH4O.2CH4.CH3.ClH2N.ClO.2ClH.Mg.3H3N.2Na.H2O/c1-15(2,21)10-5-3-9(4-6-10)13-17-14(20)12-7-11(16)8-19(12)18-13;1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9;1-21-14(20)9-4-2-8(3-5-9)12-16-13(19)11-6-10(15)7-18(11)17-12;13-8-3-1-7(2-4-8)12(19)16-17-6-9(14)5-10(17)11(15)18;13-8-3-1-7(2-4-8)11-15-12(18)10-5-9(14)6-17(10)16-11;8-6-3-1-5(2-4-6)7(9)10;1-2-12-7(11)6-3-5(8)4-10(6)9;1-2-11-7(10)6-3-5(8)4-9-6;1-3-5-4-2;1-3(2)4;1-2;;;;2*1-2;;;;;;;;;/h3-8,21H,1-2H3,(H,17,18,20);3-8H,2H2,1H3,(H,17,19);2-7H,1H3,(H,16,17,19);1-6H,(H2,15,18)(H,16,19);1-6H,(H,15,16,18);1-4H;3-4H,2,9H2,1H3;3-4,9H,2H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;2H,1H3;2*1H4;1H3;2H2;;2*1H;;3*1H3;;;1H2/q;;;;;;;;;;;;;-1;;-1;;;+2;;;;2*+1;/p-2.
What are the key properties of CID 158483950?
CID 158483950 has a molecular weight of 2639.32 g/mol, XLogP of 9.48, 19 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158483950 is sourced from PubChem (CID 158483950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).