CID 158603485

C101H111BBrClF8N22O17S15 — CID 158603485

About CID 158603485

CID 158603485 (PubChem CID 158603485) has the molecular formula C101H111BBrClF8N22O17S15 and a molecular weight of 2664.29 g/mol.

Molecular Properties

• Compound Name: CID 158603485
• PubChem CID: 158603485
• Molecular Formula: C101H111BBrClF8N22O17S15
• Molecular Weight: 2664.29 g/mol
• Exact Mass: 2660.31
• IUPAC Name: —
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncc(Br)cn1.Cl.O=C(Nc1cccc(OC(F)(F)F)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/C27H23F4N7O4.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C11H11F4N3O2.C5H5BrN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(39)25-19-8-16(17-10-32-15(2)33-11-17)6-7-20(19)38(36-25)13-24(40)37-12-18(28)9-21(37)26(41)35-22-4-3-5-23(34-22)42-27(29,30)31;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(25)19-16-8-14(15-9-21-13(2)22-10-15)6-7-17(16)24(23-19)11-18(26)27-20(3,4)5;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;12-6-4-7(16-5-6)10(19)18-8-2-1-3-9(17-8)20-11(13,14)15;1-4-7-2-5(6)3-8-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,34,35,41);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);1-3,6-7,16H,4-5H2,(H,17,18,19);2-3H,1H3;1H4;1H;;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
• InChIKey: DWOIUVRDRFTBDR-CTZZDVFZSA-N
• XLogP: 16.49
• TPSA: 485.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2664.29
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158603485?

The IUPAC name of CID 158603485 (CID 158603485) is not available.

What is the SMILES notation for CID 158603485?

The canonical SMILES for CID 158603485 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncc(Br)cn1.Cl.O=C(Nc1cccc(OC(F)(F)F)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 158603485?

The InChIKey is DWOIUVRDRFTBDR-CTZZDVFZSA-N. The full InChI is InChI=1S/C27H23F4N7O4.C21H29BN2O5.C20H22N4O3.C16H14N4O3.C11H11F4N3O2.C5H5BrN2.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(39)25-19-8-16(17-10-32-15(2)33-11-17)6-7-20(19)38(36-25)13-24(40)37-12-18(28)9-21(37)26(41)35-22-4-3-5-23(34-22)42-27(29,30)31;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(25)19-16-8-14(15-9-21-13(2)22-10-15)6-7-17(16)24(23-19)11-18(26)27-20(3,4)5;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;12-6-4-7(16-5-6)10(19)18-8-2-1-3-9(17-8)20-11(13,14)15;1-4-7-2-5(6)3-8-4;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,34,35,41);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);1-3,6-7,16H,4-5H2,(H,17,18,19);2-3H,1H3;1H4;1H;;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1.

What are the key properties of CID 158603485?

CID 158603485 has a molecular weight of 2664.29 g/mol, XLogP of 16.49, 22 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158603485 is sourced from PubChem (CID 158603485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).