CID 160943848

C111H123BBr3ClF2N26O15S15 — CID 160943848

About CID 160943848

CID 160943848 (PubChem CID 160943848) has the molecular formula C111H123BBr3ClF2N26O15S15 and a molecular weight of 2866.35 g/mol.

Molecular Properties

• Compound Name: CID 160943848
• PubChem CID: 160943848
• Molecular Formula: C111H123BBr3ClF2N26O15S15
• Molecular Weight: 2866.35 g/mol
• Exact Mass: 2860.28
• IUPAC Name: —
• SMILES: C.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)O)cn2n1.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)OC(C)(C)C)cn2n1.CCc1cc2ncc(Br)cn2n1.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
• InChI: InChI=1S/C29H26BrFN8O3.C23H25N5O3.C21H29BN2O5.C19H17N5O3.C10H11BrFN3O.C8H8BrN3.CH4.ClH.S5.S4.S3.S2.H2S/c1-3-20-11-26-32-12-18(13-39(26)35-20)17-7-8-22-21(9-17)28(16(2)40)36-38(22)15-27(41)37-14-19(31)10-23(37)29(42)34-25-6-4-5-24(30)33-25;1-6-17-10-20-24-11-16(12-28(20)25-17)15-7-8-19-18(9-15)22(14(2)29)26-27(19)13-21(30)31-23(3,4)5;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;1-3-14-7-17-20-8-13(9-24(17)21-14)12-4-5-16-15(6-12)19(11(2)25)22-23(16)10-18(26)27;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2-7-3-8-10-4-6(9)5-12(8)11-7;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,33,34,42);7-12H,6,13H2,1-5H3;9-11H,12H2,1-8H3;4-9H,3,10H2,1-2H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);3-5H,2H2,1H3;1H4;1H;;;;;1H2/t19-,23+;;;;6-,7+;;;;;;;;/m1...1......../s1
• InChIKey: UPLFVOZMOIUTTB-GJHJZXEPSA-N
• XLogP: 18.25
• TPSA: 485.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2866.35
LogP ≤ 5	18.25
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 160943848?

The IUPAC name of CID 160943848 (CID 160943848) is not available.

What is the SMILES notation for CID 160943848?

The canonical SMILES for CID 160943848 is C.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)O)cn2n1.CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)OC(C)(C)C)cn2n1.CCc1cc2ncc(Br)cn2n1.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 160943848?

The InChIKey is UPLFVOZMOIUTTB-GJHJZXEPSA-N. The full InChI is InChI=1S/C29H26BrFN8O3.C23H25N5O3.C21H29BN2O5.C19H17N5O3.C10H11BrFN3O.C8H8BrN3.CH4.ClH.S5.S4.S3.S2.H2S/c1-3-20-11-26-32-12-18(13-39(26)35-20)17-7-8-22-21(9-17)28(16(2)40)36-38(22)15-27(41)37-14-19(31)10-23(37)29(42)34-25-6-4-5-24(30)33-25;1-6-17-10-20-24-11-16(12-28(20)25-17)15-7-8-19-18(9-15)22(14(2)29)26-27(19)13-21(30)31-23(3,4)5;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;1-3-14-7-17-20-8-13(9-24(17)21-14)12-4-5-16-15(6-12)19(11(2)25)22-23(16)10-18(26)27;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2-7-3-8-10-4-6(9)5-12(8)11-7;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,33,34,42);7-12H,6,13H2,1-5H3;9-11H,12H2,1-8H3;4-9H,3,10H2,1-2H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);3-5H,2H2,1H3;1H4;1H;;;;;1H2/t19-,23+;;;;6-,7+;;;;;;;;/m1...1......../s1.

What are the key properties of CID 160943848?

CID 160943848 has a molecular weight of 2866.35 g/mol, XLogP of 18.25, 24 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160943848 is sourced from PubChem (CID 160943848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).