CID 159857970

C168H152B2Cl5F9N14NaO38 — CID 159857970

IUPAC—
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)O)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(NC(=O)OC(C)(C)C)c3)cc2c1.C[B]OOCB=O.Cl.Cl.Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-]
InChIInChI=1S/C28H23ClF3N3O4.C23H15ClF3N3O2.C22H22N2O5.C22H21NO5.C21H20N2O5.C21H19NO5.C18H13NO5.C7H5ClF3N.C4H6O3.C2H5B2O3.2ClH.Na.H2O/c1-27(2,3)39-26(37)35-24-15-21(10-11-33-24)38-20-8-6-16-4-5-17(12-18(16)13-20)25(36)34-19-7-9-23(29)22(14-19)28(30,31)32;24-20-6-4-16(11-19(20)23(25,26)27)30-22(31)14-2-1-13-3-5-17(10-15(13)9-14)32-18-7-8-29-21(28)12-18;1-22(2,3)29-21(26)24-19-13-18(9-10-23-19)28-17-8-7-14-5-6-15(20(25)27-4)11-16(14)12-17;1-22(2,3)28-21(25)19-13-18(9-10-23-19)27-17-8-7-14-5-6-15(20(24)26-4)11-16(14)12-17;1-21(2,3)28-20(26)23-18-12-17(8-9-22-18)27-16-7-6-13-4-5-14(19(24)25)10-15(13)11-16;1-21(2,3)27-20(25)18-12-17(8-9-22-18)26-16-7-6-13-4-5-14(19(23)24)10-15(13)11-16;1-23-18(22)12-3-2-11-4-5-14(9-13(11)8-12)24-15-6-7-19-16(10-15)17(20)21;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3(5)7-4(2)6;1-3-7-6-2-4-5;;;;/h4-15H,1-3H3,(H,34,36)(H,33,35,37);1-12H,(H2,28,29)(H,30,31);5-13H,1-4H3,(H,23,24,26);5-13H,1-4H3;4-12H,1-3H3,(H,24,25)(H,22,23,26);4-12H,1-3H3,(H,23,24);2-10H,1H3,(H,20,21);1-3H,12H2;1-2H3;2H2,1H3;2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyJIDBSLSINQGDML-UHFFFAOYSA-M
MW3367.98 g/mol
LogP38.34
Rot. Bonds33

About CID 159857970

CID 159857970 (PubChem CID 159857970) has the molecular formula C168H152B2Cl5F9N14NaO38 and a molecular weight of 3367.98 g/mol.

Molecular Properties

Compound NameCID 159857970
PubChem CID159857970
Molecular FormulaC168H152B2Cl5F9N14NaO38
Molecular Weight3367.98 g/mol
Exact Mass3363.88
IUPAC Name—
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)O)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(NC(=O)OC(C)(C)C)c3)cc2c1.C[B]OOCB=O.Cl.Cl.Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-]
InChIInChI=1S/C28H23ClF3N3O4.C23H15ClF3N3O2.C22H22N2O5.C22H21NO5.C21H20N2O5.C21H19NO5.C18H13NO5.C7H5ClF3N.C4H6O3.C2H5B2O3.2ClH.Na.H2O/c1-27(2,3)39-26(37)35-24-15-21(10-11-33-24)38-20-8-6-16-4-5-17(12-18(16)13-20)25(36)34-19-7-9-23(29)22(14-19)28(30,31)32;24-20-6-4-16(11-19(20)23(25,26)27)30-22(31)14-2-1-13-3-5-17(10-15(13)9-14)32-18-7-8-29-21(28)12-18;1-22(2,3)29-21(26)24-19-13-18(9-10-23-19)28-17-8-7-14-5-6-15(20(25)27-4)11-16(14)12-17;1-22(2,3)28-21(25)19-13-18(9-10-23-19)27-17-8-7-14-5-6-15(20(24)26-4)11-16(14)12-17;1-21(2,3)28-20(26)23-18-12-17(8-9-22-18)27-16-7-6-13-4-5-14(19(24)25)10-15(13)11-16;1-21(2,3)27-20(25)18-12-17(8-9-22-18)26-16-7-6-13-4-5-14(19(23)24)10-15(13)11-16;1-23-18(22)12-3-2-11-4-5-14(9-13(11)8-12)24-15-6-7-19-16(10-15)17(20)21;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3(5)7-4(2)6;1-3-7-6-2-4-5;;;;/h4-15H,1-3H3,(H,34,36)(H,33,35,37);1-12H,(H2,28,29)(H,30,31);5-13H,1-4H3,(H,23,24,26);5-13H,1-4H3;4-12H,1-3H3,(H,24,25)(H,22,23,26);4-12H,1-3H3,(H,23,24);2-10H,1H3,(H,20,21);1-3H,12H2;1-2H3;2H2,1H3;2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyJIDBSLSINQGDML-UHFFFAOYSA-M
XLogP38.34
TPSA732.37 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds33
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003367.98
LogP ≤ 538.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159857970?
The IUPAC name of CID 159857970 (CID 159857970) is not available.
What is the SMILES notation for CID 159857970?
The canonical SMILES for CID 159857970 is CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.CC(C)(C)OC(=O)Nc1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3ccc(C(=O)O)cc3c2)ccn1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)O)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2c1.COC(=O)c1ccc2ccc(Oc3ccnc(NC(=O)OC(C)(C)C)c3)cc2c1.C[B]OOCB=O.Cl.Cl.Nc1cc(Oc2ccc3ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3c2)ccn1.Nc1ccc(Cl)c(C(F)(F)F)c1.[Na+].[OH-].
What is the InChIKey of CID 159857970?
The InChIKey is JIDBSLSINQGDML-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClF3N3O4.C23H15ClF3N3O2.C22H22N2O5.C22H21NO5.C21H20N2O5.C21H19NO5.C18H13NO5.C7H5ClF3N.C4H6O3.C2H5B2O3.2ClH.Na.H2O/c1-27(2,3)39-26(37)35-24-15-21(10-11-33-24)38-20-8-6-16-4-5-17(12-18(16)13-20)25(36)34-19-7-9-23(29)22(14-19)28(30,31)32;24-20-6-4-16(11-19(20)23(25,26)27)30-22(31)14-2-1-13-3-5-17(10-15(13)9-14)32-18-7-8-29-21(28)12-18;1-22(2,3)29-21(26)24-19-13-18(9-10-23-19)28-17-8-7-14-5-6-15(20(25)27-4)11-16(14)12-17;1-22(2,3)28-21(25)19-13-18(9-10-23-19)27-17-8-7-14-5-6-15(20(24)26-4)11-16(14)12-17;1-21(2,3)28-20(26)23-18-12-17(8-9-22-18)27-16-7-6-13-4-5-14(19(24)25)10-15(13)11-16;1-21(2,3)27-20(25)18-12-17(8-9-22-18)26-16-7-6-13-4-5-14(19(23)24)10-15(13)11-16;1-23-18(22)12-3-2-11-4-5-14(9-13(11)8-12)24-15-6-7-19-16(10-15)17(20)21;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3(5)7-4(2)6;1-3-7-6-2-4-5;;;;/h4-15H,1-3H3,(H,34,36)(H,33,35,37);1-12H,(H2,28,29)(H,30,31);5-13H,1-4H3,(H,23,24,26);5-13H,1-4H3;4-12H,1-3H3,(H,24,25)(H,22,23,26);4-12H,1-3H3,(H,23,24);2-10H,1H3,(H,20,21);1-3H,12H2;1-2H3;2H2,1H3;2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 159857970?
CID 159857970 has a molecular weight of 3367.98 g/mol, XLogP of 38.34, 33 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159857970 is sourced from PubChem (CID 159857970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).