CID 158085923

C84H88Br4Cl4F10N20O14S15 — CID 158085923

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(Cl)cc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1cc(Cl)cc(Br)n1.O=C(Nc1cc(C(F)(F)F)cc(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/C27H22BrF4N7O3.C16H14N4O3.C15H18BrClFN3O3.C11H10BrF4N3O.C10H16FNO4.C5H4BrClN2.2ClH.S5.S4.S3.S2.H2S/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)24-14(23)21-7-9(18)6-10(21)13(22)20-12-5-8(17)4-11(16)19-12;12-8-1-5(11(14,15)16)2-9(18-8)19-10(20)7-3-6(13)4-17-7;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-4-1-3(7)2-5(8)9-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-7H2,1-3H3,(H,19,20,22);1-2,6-7,17H,3-4H2,(H,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,(H2,8,9);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1
InChIKeyHVAHVYGJORJZIV-VTGMJOHDSA-N
MW2734.17 g/mol
LogP17.55
Rot. Bonds15

About CID 158085923

CID 158085923 (PubChem CID 158085923) has the molecular formula C84H88Br4Cl4F10N20O14S15 and a molecular weight of 2734.17 g/mol.

Molecular Properties

Compound NameCID 158085923
PubChem CID158085923
Molecular FormulaC84H88Br4Cl4F10N20O14S15
Molecular Weight2734.17 g/mol
Exact Mass2725.79
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(Cl)cc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1cc(Cl)cc(Br)n1.O=C(Nc1cc(C(F)(F)F)cc(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/C27H22BrF4N7O3.C16H14N4O3.C15H18BrClFN3O3.C11H10BrF4N3O.C10H16FNO4.C5H4BrClN2.2ClH.S5.S4.S3.S2.H2S/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)24-14(23)21-7-9(18)6-10(21)13(22)20-12-5-8(17)4-11(16)19-12;12-8-1-5(11(14,15)16)2-9(18-8)19-10(20)7-3-6(13)4-17-7;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-4-1-3(7)2-5(8)9-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-7H2,1-3H3,(H,19,20,22);1-2,6-7,17H,3-4H2,(H,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,(H2,8,9);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1
InChIKeyHVAHVYGJORJZIV-VTGMJOHDSA-N
XLogP17.55
TPSA452.24 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002734.17
LogP ≤ 517.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158085923?
The IUPAC name of CID 158085923 (CID 158085923) is not available.
What is the SMILES notation for CID 158085923?
The canonical SMILES for CID 158085923 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(Cl)cc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1cc(Cl)cc(Br)n1.O=C(Nc1cc(C(F)(F)F)cc(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 158085923?
The InChIKey is HVAHVYGJORJZIV-VTGMJOHDSA-N. The full InChI is InChI=1S/C27H22BrF4N7O3.C16H14N4O3.C15H18BrClFN3O3.C11H10BrF4N3O.C10H16FNO4.C5H4BrClN2.2ClH.S5.S4.S3.S2.H2S/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)24-14(23)21-7-9(18)6-10(21)13(22)20-12-5-8(17)4-11(16)19-12;12-8-1-5(11(14,15)16)2-9(18-8)19-10(20)7-3-6(13)4-17-7;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-4-1-3(7)2-5(8)9-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-7H2,1-3H3,(H,19,20,22);1-2,6-7,17H,3-4H2,(H,18,19,20);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,(H2,8,9);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1.
What are the key properties of CID 158085923?
CID 158085923 has a molecular weight of 2734.17 g/mol, XLogP of 17.55, 15 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158085923 is sourced from PubChem (CID 158085923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).