CID 160531198

C159H164BCl3N25O14 — CID 160531198

IUPAC—
SMILESC.C.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(NN)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(N)=O.COC(C)(OC)OC.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN)cc4)nc3ccn12.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3ccn12.Clc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12.NN.O=Cc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.[B].[H][2H]
InChIInChI=1S/C28H27N5O2.C26H24ClN3O2.C26H27N5O2.C23H17ClN2O2.C23H19N5.C21H13ClN2O.C5H11NO2.C5H12O3.2CH4.B.H4N2.H2/c1-18-31-32-26-23-16-22(20-8-6-5-7-9-20)25(30-24(23)14-15-33(18)26)21-12-10-19(11-13-21)17-29-27(34)35-28(2,3)4;1-26(2,3)32-25(31)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)27;1-26(2,3)33-25(32)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)31-27;24-22-19-14-18(15-4-2-1-3-5-15)21(26-20(19)10-11-25-22)16-6-8-17(9-7-16)23-27-12-13-28-23;1-15-26-27-23-20-13-19(17-5-3-2-4-6-17)22(25-21(20)11-12-28(15)23)18-9-7-16(14-24)8-10-18;22-21-18-12-17(15-4-2-1-3-5-15)20(24-19(18)10-11-23-21)16-8-6-14(13-25)7-9-16;1-5(2,3)8-4(6)7;1-5(6-2,7-3)8-4;;;;1-2;/h5-16H,17H2,1-4H3,(H,29,34);4-15H,16H2,1-3H3,(H,29,31);4-15H,16,27H2,1-3H3,(H,28,31)(H,29,32);1-11,14,23H,12-13H2;2-13H,14,24H2,1H3;1-13H;1-3H3,(H2,6,7);1-4H3;2*1H4;;1-2H2;1H/i;;;;;;;;;;;;1+1
InChIKeyYSIBGCCQDOJKJD-MBDJGAHPSA-N
MW2767.40 g/mol
LogP34.77
Rot. Bonds25

About CID 160531198

CID 160531198 (PubChem CID 160531198) has the molecular formula C159H164BCl3N25O14 and a molecular weight of 2767.40 g/mol.

Molecular Properties

Compound NameCID 160531198
PubChem CID160531198
Molecular FormulaC159H164BCl3N25O14
Molecular Weight2767.40 g/mol
Exact Mass2764.21
IUPAC Name—
SMILESC.C.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(NN)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(N)=O.COC(C)(OC)OC.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN)cc4)nc3ccn12.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3ccn12.Clc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12.NN.O=Cc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.[B].[H][2H]
InChIInChI=1S/C28H27N5O2.C26H24ClN3O2.C26H27N5O2.C23H17ClN2O2.C23H19N5.C21H13ClN2O.C5H11NO2.C5H12O3.2CH4.B.H4N2.H2/c1-18-31-32-26-23-16-22(20-8-6-5-7-9-20)25(30-24(23)14-15-33(18)26)21-12-10-19(11-13-21)17-29-27(34)35-28(2,3)4;1-26(2,3)32-25(31)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)27;1-26(2,3)33-25(32)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)31-27;24-22-19-14-18(15-4-2-1-3-5-15)21(26-20(19)10-11-25-22)16-6-8-17(9-7-16)23-27-12-13-28-23;1-15-26-27-23-20-13-19(17-5-3-2-4-6-17)22(25-21(20)11-12-28(15)23)18-9-7-16(14-24)8-10-18;22-21-18-12-17(15-4-2-1-3-5-15)20(24-19(18)10-11-23-21)16-8-6-14(13-25)7-9-16;1-5(2,3)8-4(6)7;1-5(6-2,7-3)8-4;;;;1-2;/h5-16H,17H2,1-4H3,(H,29,34);4-15H,16H2,1-3H3,(H,29,31);4-15H,16,27H2,1-3H3,(H,28,31)(H,29,32);1-11,14,23H,12-13H2;2-13H,14,24H2,1H3;1-13H;1-3H3,(H2,6,7);1-4H3;2*1H4;;1-2H2;1H/i;;;;;;;;;;;;1+1
InChIKeyYSIBGCCQDOJKJD-MBDJGAHPSA-N
XLogP34.77
TPSA535.92 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002767.40
LogP ≤ 534.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160531198?
The IUPAC name of CID 160531198 (CID 160531198) is not available.
What is the SMILES notation for CID 160531198?
The canonical SMILES for CID 160531198 is C.C.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(NN)c3cc2-c2ccccc2)cc1.CC(C)(C)OC(N)=O.COC(C)(OC)OC.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN)cc4)nc3ccn12.Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3ccn12.Clc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12.NN.O=Cc1ccc(-c2nc3ccnc(Cl)c3cc2-c2ccccc2)cc1.[B].[H][2H].
What is the InChIKey of CID 160531198?
The InChIKey is YSIBGCCQDOJKJD-MBDJGAHPSA-N. The full InChI is InChI=1S/C28H27N5O2.C26H24ClN3O2.C26H27N5O2.C23H17ClN2O2.C23H19N5.C21H13ClN2O.C5H11NO2.C5H12O3.2CH4.B.H4N2.H2/c1-18-31-32-26-23-16-22(20-8-6-5-7-9-20)25(30-24(23)14-15-33(18)26)21-12-10-19(11-13-21)17-29-27(34)35-28(2,3)4;1-26(2,3)32-25(31)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)27;1-26(2,3)33-25(32)29-16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-28-24(21)31-27;24-22-19-14-18(15-4-2-1-3-5-15)21(26-20(19)10-11-25-22)16-6-8-17(9-7-16)23-27-12-13-28-23;1-15-26-27-23-20-13-19(17-5-3-2-4-6-17)22(25-21(20)11-12-28(15)23)18-9-7-16(14-24)8-10-18;22-21-18-12-17(15-4-2-1-3-5-15)20(24-19(18)10-11-23-21)16-8-6-14(13-25)7-9-16;1-5(2,3)8-4(6)7;1-5(6-2,7-3)8-4;;;;1-2;/h5-16H,17H2,1-4H3,(H,29,34);4-15H,16H2,1-3H3,(H,29,31);4-15H,16,27H2,1-3H3,(H,28,31)(H,29,32);1-11,14,23H,12-13H2;2-13H,14,24H2,1H3;1-13H;1-3H3,(H2,6,7);1-4H3;2*1H4;;1-2H2;1H/i;;;;;;;;;;;;1+1.
What are the key properties of CID 160531198?
CID 160531198 has a molecular weight of 2767.40 g/mol, XLogP of 34.77, 25 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160531198 is sourced from PubChem (CID 160531198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).