CID 159342508

C163H165BCl7N30O15V — CID 159342508

IUPAC—
SMILESCOc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.Clc1ccnc(Cl)c1Cl.Nc1nccc(OC2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1Cl.[B].[H]N=C(c1ccccc1)c1ccccc1.[V]
InChIInChI=1S/C49H47ClN8O4.C36H37Cl2N7O4.C36H44N6O6.C24H24ClN7O.C13H11N.C5H2Cl3N.B.V/c1-48(2,3)62-47(59)55-43-37-18-12-11-17-35(37)29-49(43)24-27-57(28-25-49)39-30-52-42-45(53-39)58(31-32-19-21-36(60-4)22-20-32)56-46(42)61-38-23-26-51-44(40(38)50)54-41(33-13-7-5-8-14-33)34-15-9-6-10-16-34;1-35(2,3)49-34(46)42-30-25-8-6-5-7-23(25)19-36(30)14-17-44(18-15-36)27-20-40-29-32(41-27)45(21-22-9-11-24(47-4)12-10-22)43-33(29)48-26-13-16-39-31(38)28(26)37;1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;25-19-17(5-8-28-22(19)27)33-23-20-16(12-30-23)31-18(13-29-20)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)21(24)26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;6-3-1-2-9-5(8)4(3)7;;/h5-23,26,30,43H,24-25,27-29,31H2,1-4H3,(H,55,59);5-13,16,20,30H,14-15,17-19,21H2,1-4H3,(H,42,46);8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);1-5,8,13,21H,6-7,9-12,26H2,(H2,27,28);1-10,14H;1-2H;;
InChIKeyZMULUTSKHICGKZ-UHFFFAOYSA-N
MW3094.23 g/mol
LogP33.37
Rot. Bonds26

About CID 159342508

CID 159342508 (PubChem CID 159342508) has the molecular formula C163H165BCl7N30O15V and a molecular weight of 3094.23 g/mol.

Molecular Properties

Compound NameCID 159342508
PubChem CID159342508
Molecular FormulaC163H165BCl7N30O15V
Molecular Weight3094.23 g/mol
Exact Mass3089.04
IUPAC Name—
SMILESCOc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.Clc1ccnc(Cl)c1Cl.Nc1nccc(OC2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1Cl.[B].[H]N=C(c1ccccc1)c1ccccc1.[V]
InChIInChI=1S/C49H47ClN8O4.C36H37Cl2N7O4.C36H44N6O6.C24H24ClN7O.C13H11N.C5H2Cl3N.B.V/c1-48(2,3)62-47(59)55-43-37-18-12-11-17-35(37)29-49(43)24-27-57(28-25-49)39-30-52-42-45(53-39)58(31-32-19-21-36(60-4)22-20-32)56-46(42)61-38-23-26-51-44(40(38)50)54-41(33-13-7-5-8-14-33)34-15-9-6-10-16-34;1-35(2,3)49-34(46)42-30-25-8-6-5-7-23(25)19-36(30)14-17-44(18-15-36)27-20-40-29-32(41-27)45(21-22-9-11-24(47-4)12-10-22)43-33(29)48-26-13-16-39-31(38)28(26)37;1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;25-19-17(5-8-28-22(19)27)33-23-20-16(12-30-23)31-18(13-29-20)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)21(24)26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;6-3-1-2-9-5(8)4(3)7;;/h5-23,26,30,43H,24-25,27-29,31H2,1-4H3,(H,55,59);5-13,16,20,30H,14-15,17-19,21H2,1-4H3,(H,42,46);8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);1-5,8,13,21H,6-7,9-12,26H2,(H2,27,28);1-10,14H;1-2H;;
InChIKeyZMULUTSKHICGKZ-UHFFFAOYSA-N
XLogP33.37
TPSA529.56 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds26
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003094.23
LogP ≤ 533.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159342508?
The IUPAC name of CID 159342508 (CID 159342508) is not available.
What is the SMILES notation for CID 159342508?
The canonical SMILES for CID 159342508 is COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2nc(Oc3ccnc(N=C(c4ccccc4)c4ccccc4)c3Cl)c3ncc(N4CCC5(CC4)Cc4ccccc4C5NC(=O)OC(C)(C)C)nc32)cc1.Clc1ccnc(Cl)c1Cl.Nc1nccc(OC2=NCc3nc(N4CCC5(CC4)Cc4ccccc4C5N)cnc32)c1Cl.[B].[H]N=C(c1ccccc1)c1ccccc1.[V].
What is the InChIKey of CID 159342508?
The InChIKey is ZMULUTSKHICGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClN8O4.C36H37Cl2N7O4.C36H44N6O6.C24H24ClN7O.C13H11N.C5H2Cl3N.B.V/c1-48(2,3)62-47(59)55-43-37-18-12-11-17-35(37)29-49(43)24-27-57(28-25-49)39-30-52-42-45(53-39)58(31-32-19-21-36(60-4)22-20-32)56-46(42)61-38-23-26-51-44(40(38)50)54-41(33-13-7-5-8-14-33)34-15-9-6-10-16-34;1-35(2,3)49-34(46)42-30-25-8-6-5-7-23(25)19-36(30)14-17-44(18-15-36)27-20-40-29-32(41-27)45(21-22-9-11-24(47-4)12-10-22)43-33(29)48-26-13-16-39-31(38)28(26)37;1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;25-19-17(5-8-28-22(19)27)33-23-20-16(12-30-23)31-18(13-29-20)32-9-6-24(7-10-32)11-14-3-1-2-4-15(14)21(24)26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;6-3-1-2-9-5(8)4(3)7;;/h5-23,26,30,43H,24-25,27-29,31H2,1-4H3,(H,55,59);5-13,16,20,30H,14-15,17-19,21H2,1-4H3,(H,42,46);8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);1-5,8,13,21H,6-7,9-12,26H2,(H2,27,28);1-10,14H;1-2H;;.
What are the key properties of CID 159342508?
CID 159342508 has a molecular weight of 3094.23 g/mol, XLogP of 33.37, 26 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159342508 is sourced from PubChem (CID 159342508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).