CID 167689548

C137H151BCl7IN29O11 — CID 167689548

About CID 167689548

CID 167689548 (PubChem CID 167689548) has the molecular formula C137H151BCl7IN29O11 and a molecular weight of 2765.79 g/mol.

Molecular Properties

• Compound Name: CID 167689548
• PubChem CID: 167689548
• Molecular Formula: C137H151BCl7IN29O11
• Molecular Weight: 2765.79 g/mol
• Exact Mass: 2760.91
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4Cl)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.Cl.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc32)c1Cl.O[B]Oc1ccnc(Cl)c1Cl
• InChI: InChI=1S/C46H47ClN8O3.C33H37Cl2N7O3.C28H35IN6O3.C24H24ClN7.C5H3BCl2NO2.CH4.ClH/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(35)25(22)34)40-42(30(27)38-23)24-10-6-7-17-44-24;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;25-19-16(5-8-28-23(19)27)20-21-17(12-29-20)31-18(13-30-21)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)22(24)26;7-4-3(11-6-10)1-2-9-5(4)8;;/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56);4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);1-5,8,13,22H,6-7,9-12,26H2,(H2,27,28);1-2,10H;1H4;1H/t36?,41-;24?,28-;21?,23-;22-;;;/m1111.../s1
• InChIKey: UDULLXZLPJPRSE-TUZRDKFISA-N
• XLogP: 28.31
• TPSA: 470.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2765.79
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167689548?

The IUPAC name of CID 167689548 (CID 167689548) is not available.

What is the SMILES notation for CID 167689548?

The canonical SMILES for CID 167689548 is C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(N=C(c5ccccc5)c5ccccc5)c4Cl)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.Cl.Nc1nccc(C2=NCc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc32)c1Cl.O[B]Oc1ccnc(Cl)c1Cl.

What is the InChIKey of CID 167689548?

The InChIKey is UDULLXZLPJPRSE-TUZRDKFISA-N. The full InChI is InChI=1S/C46H47ClN8O3.C33H37Cl2N7O3.C28H35IN6O3.C24H24ClN7.C5H3BCl2NO2.CH4.ClH/c1-45(2,3)58-44(56)52-41-33-19-11-10-18-32(33)28-46(41)22-25-54(26-23-46)35-29-49-40-39(53-55(43(40)50-35)36-20-12-13-27-57-36)34-21-24-48-42(37(34)47)51-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-32(2,3)45-31(43)39-28-21-9-5-4-8-20(21)18-33(28)12-15-41(16-13-33)23-19-37-27-26(22-11-14-36-29(35)25(22)34)40-42(30(27)38-23)24-10-6-7-17-44-24;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;25-19-16(5-8-28-23(19)27)20-21-17(12-29-20)31-18(13-30-21)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)22(24)26;7-4-3(11-6-10)1-2-9-5(4)8;;/h4-11,14-19,21,24,29,36,41H,12-13,20,22-23,25-28H2,1-3H3,(H,52,56);4-5,8-9,11,14,19,24,28H,6-7,10,12-13,15-18H2,1-3H3,(H,39,43);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);1-5,8,13,22H,6-7,9-12,26H2,(H2,27,28);1-2,10H;1H4;1H/t36?,41-;24?,28-;21?,23-;22-;;;/m1111.../s1.

What are the key properties of CID 167689548?

CID 167689548 has a molecular weight of 2765.79 g/mol, XLogP of 28.31, 18 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167689548 is sourced from PubChem (CID 167689548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).