CID 159508022

C99H111BBr3ClF2N22O15S15 — CID 159508022

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cnc(Br)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H23BrFN7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C10H11BrFN3O.C5H5BrN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-14-10-30-19(11-29-14)16-6-7-20-18(8-16)25(15(2)36)33-35(20)13-24(37)34-12-17(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12-9-22-16(10-21-12)14-6-7-17-15(8-14)19(13(2)25)23-24(17)11-18(26)27-20(3,4)5;1-9-6-18-13(7-17-9)11-3-4-14-12(5-11)16(10(2)21)19-20(14)8-15(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4-2-8-5(6)3-7-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,21H,9,12-13H2,1-2H3,(H,31,32,38);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3;1H4;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyWAPGJQWBLNKLQR-MTQJRKHSSA-N
MW2654.09 g/mol
LogP16.22
Rot. Bonds20

About CID 159508022

CID 159508022 (PubChem CID 159508022) has the molecular formula C99H111BBr3ClF2N22O15S15 and a molecular weight of 2654.09 g/mol.

Molecular Properties

Compound NameCID 159508022
PubChem CID159508022
Molecular FormulaC99H111BBr3ClF2N22O15S15
Molecular Weight2654.09 g/mol
Exact Mass2648.17
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cnc(Br)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H23BrFN7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C10H11BrFN3O.C5H5BrN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-14-10-30-19(11-29-14)16-6-7-20-18(8-16)25(15(2)36)33-35(20)13-24(37)34-12-17(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12-9-22-16(10-21-12)14-6-7-17-15(8-14)19(13(2)25)23-24(17)11-18(26)27-20(3,4)5;1-9-6-18-13(7-17-9)11-3-4-14-12(5-11)16(10(2)21)19-20(14)8-15(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4-2-8-5(6)3-7-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,21H,9,12-13H2,1-2H3,(H,31,32,38);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3;1H4;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyWAPGJQWBLNKLQR-MTQJRKHSSA-N
XLogP16.22
TPSA467.36 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.09
LogP ≤ 516.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159508022?
The IUPAC name of CID 159508022 (CID 159508022) is not available.
What is the SMILES notation for CID 159508022?
The canonical SMILES for CID 159508022 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)cn3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cnc(Br)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 159508022?
The InChIKey is WAPGJQWBLNKLQR-MTQJRKHSSA-N. The full InChI is InChI=1S/C26H23BrFN7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C10H11BrFN3O.C5H5BrN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-14-10-30-19(11-29-14)16-6-7-20-18(8-16)25(15(2)36)33-35(20)13-24(37)34-12-17(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12-9-22-16(10-21-12)14-6-7-17-15(8-14)19(13(2)25)23-24(17)11-18(26)27-20(3,4)5;1-9-6-18-13(7-17-9)11-3-4-14-12(5-11)16(10(2)21)19-20(14)8-15(22)23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4-2-8-5(6)3-7-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,21H,9,12-13H2,1-2H3,(H,31,32,38);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3;1H4;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 159508022?
CID 159508022 has a molecular weight of 2654.09 g/mol, XLogP of 16.22, 20 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159508022 is sourced from PubChem (CID 159508022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).