CID 159054099

C103H107BBr3ClF14N22O19S15 — CID 159054099

About CID 159054099

CID 159054099 (PubChem CID 159054099) has the molecular formula C103H107BBr3ClF14N22O19S15 and a molecular weight of 2990.08 g/mol.

Molecular Properties

• Compound Name: CID 159054099
• PubChem CID: 159054099
• Molecular Formula: C103H107BBr3ClF14N22O19S15
• Molecular Weight: 2990.08 g/mol
• Exact Mass: 2984.10
• IUPAC Name: —
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.FC(F)(F)COc1ncc(Br)cn1.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
• InChI: InChI=1S/C27H22BrF4N7O4.C21H29BN2O5.C21H21F3N4O4.C17H13F3N4O4.C10H11BrFN3O.C6H4BrF3N2O.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(40)24-18-7-15(16-9-33-26(34-10-16)43-13-27(30,31)32)5-6-19(18)39(37-24)12-23(41)38-11-17(29)8-20(38)25(42)36-22-4-2-3-21(28)35-22;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(29)18-15-7-13(14-8-25-19(26-9-14)31-11-21(22,23)24)5-6-16(15)28(27-18)10-17(30)32-20(2,3)4;1-9(25)15-12-4-10(2-3-13(12)24(23-15)7-14(26)27)11-5-21-16(22-6-11)28-8-17(18,19)20;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-4-1-11-5(12-2-4)13-3-6(8,9)10;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-10,17,20H,8,11-13H2,1H3,(H,35,36,42);9-11H,12H2,1-8H3;5-9H,10-11H2,1-4H3;2-6H,7-8H2,1H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);1-2H,3H2;1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1
• InChIKey: OUSDUKAVXHADKT-DYVPPZDZSA-N
• XLogP: 18.75
• TPSA: 504.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 28
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2990.08
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159054099?

The IUPAC name of CID 159054099 (CID 159054099) is not available.

What is the SMILES notation for CID 159054099?

The canonical SMILES for CID 159054099 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(OCC(F)(F)F)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.FC(F)(F)COc1ncc(Br)cn1.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 159054099?

The InChIKey is OUSDUKAVXHADKT-DYVPPZDZSA-N. The full InChI is InChI=1S/C27H22BrF4N7O4.C21H29BN2O5.C21H21F3N4O4.C17H13F3N4O4.C10H11BrFN3O.C6H4BrF3N2O.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(40)24-18-7-15(16-9-33-26(34-10-16)43-13-27(30,31)32)5-6-19(18)39(37-24)12-23(41)38-11-17(29)8-20(38)25(42)36-22-4-2-3-21(28)35-22;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(29)18-15-7-13(14-8-25-19(26-9-14)31-11-21(22,23)24)5-6-16(15)28(27-18)10-17(30)32-20(2,3)4;1-9(25)15-12-4-10(2-3-13(12)24(23-15)7-14(26)27)11-5-21-16(22-6-11)28-8-17(18,19)20;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-4-1-11-5(12-2-4)13-3-6(8,9)10;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-10,17,20H,8,11-13H2,1H3,(H,35,36,42);9-11H,12H2,1-8H3;5-9H,10-11H2,1-4H3;2-6H,7-8H2,1H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);1-2H,3H2;1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1.

What are the key properties of CID 159054099?

CID 159054099 has a molecular weight of 2990.08 g/mol, XLogP of 18.75, 28 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159054099 is sourced from PubChem (CID 159054099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).