CID 158782339

C98H107BBr3ClF2N22O15S15 — CID 158782339

IUPAC—
SMILESCC(=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.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;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyGFJCAYGRBAOCKU-KQYUHSOSSA-N
MW2638.05 g/mol
LogP15.59
Rot. Bonds20

About CID 158782339

CID 158782339 (PubChem CID 158782339) has the molecular formula C98H107BBr3ClF2N22O15S15 and a molecular weight of 2638.05 g/mol.

Molecular Properties

Compound NameCID 158782339
PubChem CID158782339
Molecular FormulaC98H107BBr3ClF2N22O15S15
Molecular Weight2638.05 g/mol
Exact Mass2632.14
IUPAC Name—
SMILESCC(=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.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;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyGFJCAYGRBAOCKU-KQYUHSOSSA-N
XLogP15.59
TPSA467.36 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002638.05
LogP ≤ 515.59
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 158782339?
The IUPAC name of CID 158782339 (CID 158782339) is not available.
What is the SMILES notation for CID 158782339?
The canonical SMILES for CID 158782339 is 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 158782339?
The InChIKey is GFJCAYGRBAOCKU-KQYUHSOSSA-N. The full InChI is InChI=1S/C26H23BrFN7O3.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C10H11BrFN3O.C5H5BrN2.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;1H;;;;;1H2/t17-,21+;;;;6-,7+;;;;;;;/m1...1......./s1.
What are the key properties of CID 158782339?
CID 158782339 has a molecular weight of 2638.05 g/mol, XLogP of 15.59, 20 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158782339 is sourced from PubChem (CID 158782339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).