CID 157201870

C104H111BBr3ClF2N26O15S10 — CID 157201870

About CID 157201870

CID 157201870 (PubChem CID 157201870) has the molecular formula C104H111BBr3ClF2N26O15S10 and a molecular weight of 2609.84 g/mol.

Molecular Properties

• Compound Name: CID 157201870
• PubChem CID: 157201870
• Molecular Formula: C104H111BBr3ClF2N26O15S10
• Molecular Weight: 2609.84 g/mol
• Exact Mass: 2604.32
• IUPAC Name: —
• SMILES: C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.N#CCc1ncc(Br)cn1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
• InChI: InChI=1S/C27H22BrFN8O3.C21H29BN2O5.C21H21N5O3.C17H13N5O3.C10H11BrFN3O.C6H4BrN3.2CH4.ClH.S4.S3.S2.H2S/c1-15(38)26-19-9-16(17-11-31-23(7-8-30)32-12-17)5-6-20(19)37(35-26)14-25(39)36-13-18(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24;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;1-13(27)20-16-9-14(15-10-23-18(7-8-22)24-11-15)5-6-17(16)26(25-20)12-19(28)29-21(2,3)4;1-10(23)17-13-6-11(12-7-19-15(4-5-18)20-8-12)2-3-14(13)22(21-17)9-16(24)25;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-5-3-9-6(1-2-8)10-4-5;;;;1-3-4-2;1-3-2;1-2;/h2-6,9,11-12,18,21H,7,10,13-14H2,1H3,(H,33,34,40);9-11H,12H2,1-8H3;5-6,9-11H,7,12H2,1-4H3;2-3,6-8H,4,9H2,1H3,(H,24,25);1-3,6-7,13H,4-5H2,(H,14,15,16);3-4H,1H2;2*1H4;1H;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
• InChIKey: GASZMLSTPOBFAM-CTZZDVFZSA-N
• XLogP: 15.90
• TPSA: 562.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2609.84
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

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 157201870?

The IUPAC name of CID 157201870 (CID 157201870) is not available.

What is the SMILES notation for CID 157201870?

The canonical SMILES for CID 157201870 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(CC#N)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.N#CCc1ncc(Br)cn1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.

What is the InChIKey of CID 157201870?

The InChIKey is GASZMLSTPOBFAM-CTZZDVFZSA-N. The full InChI is InChI=1S/C27H22BrFN8O3.C21H29BN2O5.C21H21N5O3.C17H13N5O3.C10H11BrFN3O.C6H4BrN3.2CH4.ClH.S4.S3.S2.H2S/c1-15(38)26-19-9-16(17-11-31-23(7-8-30)32-12-17)5-6-20(19)37(35-26)14-25(39)36-13-18(29)10-21(36)27(40)34-24-4-2-3-22(28)33-24;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;1-13(27)20-16-9-14(15-10-23-18(7-8-22)24-11-15)5-6-17(16)26(25-20)12-19(28)29-21(2,3)4;1-10(23)17-13-6-11(12-7-19-15(4-5-18)20-8-12)2-3-14(13)22(21-17)9-16(24)25;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-5-3-9-6(1-2-8)10-4-5;;;;1-3-4-2;1-3-2;1-2;/h2-6,9,11-12,18,21H,7,10,13-14H2,1H3,(H,33,34,40);9-11H,12H2,1-8H3;5-6,9-11H,7,12H2,1-4H3;2-3,6-8H,4,9H2,1H3,(H,24,25);1-3,6-7,13H,4-5H2,(H,14,15,16);3-4H,1H2;2*1H4;1H;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1.

What are the key properties of CID 157201870?

CID 157201870 has a molecular weight of 2609.84 g/mol, XLogP of 15.90, 24 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157201870 is sourced from PubChem (CID 157201870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).