CID 158080179

C114H116BBr3ClF4N26O18S7 — CID 158080179

About CID 158080179

CID 158080179 (PubChem CID 158080179) has the molecular formula C114H116BBr3ClF4N26O18S7 and a molecular weight of 2724.78 g/mol.

Molecular Properties

• Compound Name: CID 158080179
• PubChem CID: 158080179
• Molecular Formula: C114H116BBr3ClF4N26O18S7
• Molecular Weight: 2724.78 g/mol
• Exact Mass: 2719.43
• IUPAC Name: —
• SMILES: Cc1csc2nc(C(C)N)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)N)c(-c3cccc(F)c3)c(=O)n12.Cc1csc2nc([C@H](C)N)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)NC(=O)OC(C)(C)C)c(-c3cccc(F)c3)c(=O)n12.Cc1csc2nc([C@H](C)NC(=O)OC(C)(C)C)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)c(=O)n12.Clc1ncnc2nc[nH]c12.O=C(O)[C@@H](O)c1ccccc1.O=C(O)[C@@H](O)c1ccccc1.O[B]Oc1cccc(F)c1.S
• InChI: InChI=1S/C20H16FN7OS.C20H22FN3O3S.C15H14FN3OS.C14H18BrN3O3S.2C9H10BrN3OS.2C8H8O3.C6H5BFO2.C5H3ClN4.H2S/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12;1-11-10-28-18-23-16(12(2)22-19(26)27-20(3,4)5)15(17(25)24(11)18)13-7-6-8-14(21)9-13;1-8-7-21-15-18-13(9(2)17)12(14(20)19(8)15)10-4-3-5-11(16)6-10;1-7-6-22-12-17-10(9(15)11(19)18(7)12)8(2)16-13(20)21-14(3,4)5;2*1-4-3-15-9-12-7(5(2)11)6(10)8(14)13(4)9;2*9-7(8(10)11)6-4-2-1-3-5-6;8-5-2-1-3-6(4-5)10-7-9;6-4-3-5(9-1-7-3)10-2-8-4;/h3-9,11H,1-2H3,(H2,22,23,24,25,26);6-10,12H,1-5H3,(H,22,26);3-7,9H,17H2,1-2H3;6,8H,1-5H3,(H,16,20);2*3,5H,11H2,1-2H3;2*1-5,7,9H,(H,10,11);1-4,9H;1-2H,(H,7,8,9,10);1H2/t11-;12-;9-;8-;5-;;2*7-;;;/m00000.00.../s1
• InChIKey: CQJZJXHPQJXYTD-APQMKOGKSA-N
• XLogP: 21.62
• TPSA: 626.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 19
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2724.78
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158080179?

The IUPAC name of CID 158080179 (CID 158080179) is not available.

What is the SMILES notation for CID 158080179?

The canonical SMILES for CID 158080179 is Cc1csc2nc(C(C)N)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)N)c(-c3cccc(F)c3)c(=O)n12.Cc1csc2nc([C@H](C)N)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)NC(=O)OC(C)(C)C)c(-c3cccc(F)c3)c(=O)n12.Cc1csc2nc([C@H](C)NC(=O)OC(C)(C)C)c(Br)c(=O)n12.Cc1csc2nc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)c(=O)n12.Clc1ncnc2nc[nH]c12.O=C(O)[C@@H](O)c1ccccc1.O=C(O)[C@@H](O)c1ccccc1.O[B]Oc1cccc(F)c1.S.

What is the InChIKey of CID 158080179?

The InChIKey is CQJZJXHPQJXYTD-APQMKOGKSA-N. The full InChI is InChI=1S/C20H16FN7OS.C20H22FN3O3S.C15H14FN3OS.C14H18BrN3O3S.2C9H10BrN3OS.2C8H8O3.C6H5BFO2.C5H3ClN4.H2S/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12;1-11-10-28-18-23-16(12(2)22-19(26)27-20(3,4)5)15(17(25)24(11)18)13-7-6-8-14(21)9-13;1-8-7-21-15-18-13(9(2)17)12(14(20)19(8)15)10-4-3-5-11(16)6-10;1-7-6-22-12-17-10(9(15)11(19)18(7)12)8(2)16-13(20)21-14(3,4)5;2*1-4-3-15-9-12-7(5(2)11)6(10)8(14)13(4)9;2*9-7(8(10)11)6-4-2-1-3-5-6;8-5-2-1-3-6(4-5)10-7-9;6-4-3-5(9-1-7-3)10-2-8-4;/h3-9,11H,1-2H3,(H2,22,23,24,25,26);6-10,12H,1-5H3,(H,22,26);3-7,9H,17H2,1-2H3;6,8H,1-5H3,(H,16,20);2*3,5H,11H2,1-2H3;2*1-5,7,9H,(H,10,11);1-4,9H;1-2H,(H,7,8,9,10);1H2/t11-;12-;9-;8-;5-;;2*7-;;;/m00000.00.../s1.

What are the key properties of CID 158080179?

CID 158080179 has a molecular weight of 2724.78 g/mol, XLogP of 21.62, 19 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158080179 is sourced from PubChem (CID 158080179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).