CID 159978376

C103H122AlClF3LiN21O21S — CID 159978376

IUPAC—
SMILESCCOC(=O)CC(=O)c1cccc(OC)c1.COc1cccc(-c2cc(=O)[nH]c(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CCN3CCOCC3)n2)c1.COc1cccc(C2=CC(OS(=O)(=O)C(F)(F)F)N=C(CC(=O)N3CCOCC3)N2)c1.Cl.Nc1cccnc1.[Al].[H-].[H]/N=C(\N)CC(=O)N1CCOCC1.[Li+]
InChIInChI=1S/C22H23N5O3.C22H25N5O2.C18H20F3N3O6S.C17H19N3O4.C12H14O4.C7H13N3O2.C5H6N2.Al.ClH.Li.H/c1-29-18-6-2-4-16(12-18)19-13-20(24-17-5-3-7-23-15-17)26-21(25-19)14-22(28)27-8-10-30-11-9-27;1-28-19-6-2-4-17(14-19)20-15-22(24-18-5-3-8-23-16-18)26-21(25-20)7-9-27-10-12-29-13-11-27;1-28-13-4-2-3-12(9-13)14-10-16(30-31(26,27)18(19,20)21)23-15(22-14)11-17(25)24-5-7-29-8-6-24;1-23-13-4-2-3-12(9-13)14-10-16(21)19-15(18-14)11-17(22)20-5-7-24-8-6-20;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;8-6(9)5-7(11)10-1-3-12-4-2-10;6-5-2-1-3-7-4-5;;;;/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26);2-6,8,14-16H,7,9-13H2,1H3,(H,24,25,26);2-4,9-10,16H,5-8,11H2,1H3,(H,22,23);2-4,9-10H,5-8,11H2,1H3,(H,18,19,21);4-7H,3,8H2,1-2H3;1-5H2,(H3,8,9);1-4H,6H2;;1H;;/q;;;;;;;;;+1;-1
InChIKeyDNVQDXDZJMFXJD-UHFFFAOYSA-N
MW2148.67 g/mol
LogP7.01
Rot. Bonds30

About CID 159978376

CID 159978376 (PubChem CID 159978376) has the molecular formula C103H122AlClF3LiN21O21S and a molecular weight of 2148.67 g/mol.

Molecular Properties

Compound NameCID 159978376
PubChem CID159978376
Molecular FormulaC103H122AlClF3LiN21O21S
Molecular Weight2148.67 g/mol
Exact Mass2146.85
IUPAC Name—
SMILESCCOC(=O)CC(=O)c1cccc(OC)c1.COc1cccc(-c2cc(=O)[nH]c(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CCN3CCOCC3)n2)c1.COc1cccc(C2=CC(OS(=O)(=O)C(F)(F)F)N=C(CC(=O)N3CCOCC3)N2)c1.Cl.Nc1cccnc1.[Al].[H-].[H]/N=C(\N)CC(=O)N1CCOCC1.[Li+]
InChIInChI=1S/C22H23N5O3.C22H25N5O2.C18H20F3N3O6S.C17H19N3O4.C12H14O4.C7H13N3O2.C5H6N2.Al.ClH.Li.H/c1-29-18-6-2-4-16(12-18)19-13-20(24-17-5-3-7-23-15-17)26-21(25-19)14-22(28)27-8-10-30-11-9-27;1-28-19-6-2-4-17(14-19)20-15-22(24-18-5-3-8-23-16-18)26-21(25-20)7-9-27-10-12-29-13-11-27;1-28-13-4-2-3-12(9-13)14-10-16(30-31(26,27)18(19,20)21)23-15(22-14)11-17(25)24-5-7-29-8-6-24;1-23-13-4-2-3-12(9-13)14-10-16(21)19-15(18-14)11-17(22)20-5-7-24-8-6-20;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;8-6(9)5-7(11)10-1-3-12-4-2-10;6-5-2-1-3-7-4-5;;;;/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26);2-6,8,14-16H,7,9-13H2,1H3,(H,24,25,26);2-4,9-10,16H,5-8,11H2,1H3,(H,22,23);2-4,9-10H,5-8,11H2,1H3,(H,18,19,21);4-7H,3,8H2,1-2H3;1-5H2,(H3,8,9);1-4H,6H2;;1H;;/q;;;;;;;;;+1;-1
InChIKeyDNVQDXDZJMFXJD-UHFFFAOYSA-N
XLogP7.01
TPSA523.84 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.67
LogP ≤ 57.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159978376?
The IUPAC name of CID 159978376 (CID 159978376) is not available.
What is the SMILES notation for CID 159978376?
The canonical SMILES for CID 159978376 is CCOC(=O)CC(=O)c1cccc(OC)c1.COc1cccc(-c2cc(=O)[nH]c(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CC(=O)N3CCOCC3)n2)c1.COc1cccc(-c2cc(Nc3cccnc3)nc(CCN3CCOCC3)n2)c1.COc1cccc(C2=CC(OS(=O)(=O)C(F)(F)F)N=C(CC(=O)N3CCOCC3)N2)c1.Cl.Nc1cccnc1.[Al].[H-].[H]/N=C(\N)CC(=O)N1CCOCC1.[Li+].
What is the InChIKey of CID 159978376?
The InChIKey is DNVQDXDZJMFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C22H25N5O2.C18H20F3N3O6S.C17H19N3O4.C12H14O4.C7H13N3O2.C5H6N2.Al.ClH.Li.H/c1-29-18-6-2-4-16(12-18)19-13-20(24-17-5-3-7-23-15-17)26-21(25-19)14-22(28)27-8-10-30-11-9-27;1-28-19-6-2-4-17(14-19)20-15-22(24-18-5-3-8-23-16-18)26-21(25-20)7-9-27-10-12-29-13-11-27;1-28-13-4-2-3-12(9-13)14-10-16(30-31(26,27)18(19,20)21)23-15(22-14)11-17(25)24-5-7-29-8-6-24;1-23-13-4-2-3-12(9-13)14-10-16(21)19-15(18-14)11-17(22)20-5-7-24-8-6-20;1-3-16-12(14)8-11(13)9-5-4-6-10(7-9)15-2;8-6(9)5-7(11)10-1-3-12-4-2-10;6-5-2-1-3-7-4-5;;;;/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26);2-6,8,14-16H,7,9-13H2,1H3,(H,24,25,26);2-4,9-10,16H,5-8,11H2,1H3,(H,22,23);2-4,9-10H,5-8,11H2,1H3,(H,18,19,21);4-7H,3,8H2,1-2H3;1-5H2,(H3,8,9);1-4H,6H2;;1H;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 159978376?
CID 159978376 has a molecular weight of 2148.67 g/mol, XLogP of 7.01, 30 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159978376 is sourced from PubChem (CID 159978376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).