CID 157358353

C112H138BClN25O24 — CID 157358353

IUPAC—
SMILESCN(C)C/C=C/C(=O)Cl.CNC/C=C/C(=O)Nc1cc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)ccc1OCCOC.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1N.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COc1cc(O[B]O)ccc1C.[2H]CC
InChIInChI=1S/C27H31N7O5.C27H32N6O6.C22H24N6O4.C20H25N5O5.C8H10BO3.C6H10ClNO.C2H6/c1-17-7-8-19(15-22(17)38-4)33-24-25(28)30-16-31-26(24)34(27(33)36)18-9-10-21(39-13-12-37-3)20(14-18)32-23(35)6-5-11-29-2;1-16-7-8-18(14-21(16)37-6)32-22-23(28)29-15-30-24(22)33(26(32)35)17-9-10-20(38-12-11-36-5)19(13-17)31-25(34)39-27(2,3)4;1-13-4-5-15(11-18(13)31-3)27-19-20(24)25-12-26-21(19)28(22(27)29)14-6-7-17(16(23)10-14)32-9-8-30-2;1-20(2,3)30-19(27)24-14-9-12(5-6-15(14)29-8-7-28-4)25-16(26)10-13-17(21)22-11-23-18(13)25;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9;1-2/h5-10,14-16,29H,11-13H2,1-4H3,(H,32,35)(H2,28,30,31);7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H2,28,29,30);4-7,10-12H,8-9,23H2,1-3H3,(H2,24,25,26);5-6,9,11H,7-8,10H2,1-4H3,(H,24,27)(H2,21,22,23);3-5,10H,1-2H3;3-4H,5H2,1-2H3;1-2H3/b6-5+;;;;;4-3+;/i;;;;;;1D
InChIKeyFCDOPQAOSVMMEH-YESOUDMESA-N
MW2265.76 g/mol
LogP13.59
Rot. Bonds38

About CID 157358353

CID 157358353 (PubChem CID 157358353) has the molecular formula C112H138BClN25O24 and a molecular weight of 2265.76 g/mol.

Molecular Properties

Compound NameCID 157358353
PubChem CID157358353
Molecular FormulaC112H138BClN25O24
Molecular Weight2265.76 g/mol
Exact Mass2264.02
IUPAC Name—
SMILESCN(C)C/C=C/C(=O)Cl.CNC/C=C/C(=O)Nc1cc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)ccc1OCCOC.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1N.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COc1cc(O[B]O)ccc1C.[2H]CC
InChIInChI=1S/C27H31N7O5.C27H32N6O6.C22H24N6O4.C20H25N5O5.C8H10BO3.C6H10ClNO.C2H6/c1-17-7-8-19(15-22(17)38-4)33-24-25(28)30-16-31-26(24)34(27(33)36)18-9-10-21(39-13-12-37-3)20(14-18)32-23(35)6-5-11-29-2;1-16-7-8-18(14-21(16)37-6)32-22-23(28)29-15-30-24(22)33(26(32)35)17-9-10-20(38-12-11-36-5)19(13-17)31-25(34)39-27(2,3)4;1-13-4-5-15(11-18(13)31-3)27-19-20(24)25-12-26-21(19)28(22(27)29)14-6-7-17(16(23)10-14)32-9-8-30-2;1-20(2,3)30-19(27)24-14-9-12(5-6-15(14)29-8-7-28-4)25-16(26)10-13-17(21)22-11-23-18(13)25;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9;1-2/h5-10,14-16,29H,11-13H2,1-4H3,(H,32,35)(H2,28,30,31);7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H2,28,29,30);4-7,10-12H,8-9,23H2,1-3H3,(H2,24,25,26);5-6,9,11H,7-8,10H2,1-4H3,(H,24,27)(H2,21,22,23);3-5,10H,1-2H3;3-4H,5H2,1-2H3;1-2H3/b6-5+;;;;;4-3+;/i;;;;;;1D
InChIKeyFCDOPQAOSVMMEH-YESOUDMESA-N
XLogP13.59
TPSA612.64 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds38
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002265.76
LogP ≤ 513.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157358353?
The IUPAC name of CID 157358353 (CID 157358353) is not available.
What is the SMILES notation for CID 157358353?
The canonical SMILES for CID 157358353 is CN(C)C/C=C/C(=O)Cl.CNC/C=C/C(=O)Nc1cc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)ccc1OCCOC.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1N.COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N)ncnc32)cc1NC(=O)OC(C)(C)C.COc1cc(O[B]O)ccc1C.[2H]CC.
What is the InChIKey of CID 157358353?
The InChIKey is FCDOPQAOSVMMEH-YESOUDMESA-N. The full InChI is InChI=1S/C27H31N7O5.C27H32N6O6.C22H24N6O4.C20H25N5O5.C8H10BO3.C6H10ClNO.C2H6/c1-17-7-8-19(15-22(17)38-4)33-24-25(28)30-16-31-26(24)34(27(33)36)18-9-10-21(39-13-12-37-3)20(14-18)32-23(35)6-5-11-29-2;1-16-7-8-18(14-21(16)37-6)32-22-23(28)29-15-30-24(22)33(26(32)35)17-9-10-20(38-12-11-36-5)19(13-17)31-25(34)39-27(2,3)4;1-13-4-5-15(11-18(13)31-3)27-19-20(24)25-12-26-21(19)28(22(27)29)14-6-7-17(16(23)10-14)32-9-8-30-2;1-20(2,3)30-19(27)24-14-9-12(5-6-15(14)29-8-7-28-4)25-16(26)10-13-17(21)22-11-23-18(13)25;1-6-3-4-7(12-9-10)5-8(6)11-2;1-8(2)5-3-4-6(7)9;1-2/h5-10,14-16,29H,11-13H2,1-4H3,(H,32,35)(H2,28,30,31);7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H2,28,29,30);4-7,10-12H,8-9,23H2,1-3H3,(H2,24,25,26);5-6,9,11H,7-8,10H2,1-4H3,(H,24,27)(H2,21,22,23);3-5,10H,1-2H3;3-4H,5H2,1-2H3;1-2H3/b6-5+;;;;;4-3+;/i;;;;;;1D.
What are the key properties of CID 157358353?
CID 157358353 has a molecular weight of 2265.76 g/mol, XLogP of 13.59, 38 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157358353 is sourced from PubChem (CID 157358353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).