CID 160990590

C110H119BN22O21S — CID 160990590

IUPAC—
SMILESC#CC(=O)OCC.C=CC(=O)OC.CCOC(=O)c1cc(/C(=C\C(=O)OC)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(=O)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(CC(=O)OC)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CCOC(=O)c1cc(C(CCO)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CS.O=C(O)c1cn2cc(C3CC3)ccc2n1.[B]C.[N-]=[N+]=CC(=O)c1cn2cc(C3CC3)ccc2n1
InChIInChI=1S/C20H22N4O4.C20H20N4O4.C19H22N4O3.C17H16N4O3.C12H10N4O.C11H10N2O2.C5H6O2.C4H6O2.CH3B.CH4S/c2*1-3-28-20(26)16-9-15(22-23-16)14(8-19(25)27-2)17-11-24-10-13(12-4-5-12)6-7-18(24)21-17;1-2-26-19(25)16-9-15(21-22-16)14(7-8-24)17-11-23-10-13(12-3-4-12)5-6-18(23)20-17;1-2-24-17(23)13-7-12(19-20-13)16(22)14-9-21-8-11(10-3-4-10)5-6-15(21)18-14;13-14-5-11(17)10-7-16-6-9(8-1-2-8)3-4-12(16)15-10;14-11(15)9-6-13-5-8(7-1-2-7)3-4-10(13)12-9;1-3-5(6)7-4-2;1-3-4(5)6-2;2*1-2/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,23);6-12H,3-5H2,1-2H3,(H,22,23);5-6,9-12,14,24H,2-4,7-8H2,1H3,(H,21,22);5-10H,2-4H2,1H3,(H,19,20);3-8H,1-2H2;3-7H,1-2H2,(H,14,15);1H,4H2,2H3;3H,1H2,2H3;1H3;2H,1H3/b;14-8+;;;;;;;;
InChIKeyCZKSEMHBTKXLOL-SNYNQCAESA-N
MW2128.17 g/mol
LogP15.37
Rot. Bonds32

About CID 160990590

CID 160990590 (PubChem CID 160990590) has the molecular formula C110H119BN22O21S and a molecular weight of 2128.17 g/mol.

Molecular Properties

Compound NameCID 160990590
PubChem CID160990590
Molecular FormulaC110H119BN22O21S
Molecular Weight2128.17 g/mol
Exact Mass2126.87
IUPAC Name—
SMILESC#CC(=O)OCC.C=CC(=O)OC.CCOC(=O)c1cc(/C(=C\C(=O)OC)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(=O)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(CC(=O)OC)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CCOC(=O)c1cc(C(CCO)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CS.O=C(O)c1cn2cc(C3CC3)ccc2n1.[B]C.[N-]=[N+]=CC(=O)c1cn2cc(C3CC3)ccc2n1
InChIInChI=1S/C20H22N4O4.C20H20N4O4.C19H22N4O3.C17H16N4O3.C12H10N4O.C11H10N2O2.C5H6O2.C4H6O2.CH3B.CH4S/c2*1-3-28-20(26)16-9-15(22-23-16)14(8-19(25)27-2)17-11-24-10-13(12-4-5-12)6-7-18(24)21-17;1-2-26-19(25)16-9-15(21-22-16)14(7-8-24)17-11-23-10-13(12-3-4-12)5-6-18(23)20-17;1-2-24-17(23)13-7-12(19-20-13)16(22)14-9-21-8-11(10-3-4-10)5-6-15(21)18-14;13-14-5-11(17)10-7-16-6-9(8-1-2-8)3-4-12(16)15-10;14-11(15)9-6-13-5-8(7-1-2-7)3-4-10(13)12-9;1-3-5(6)7-4-2;1-3-4(5)6-2;2*1-2/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,23);6-12H,3-5H2,1-2H3,(H,22,23);5-6,9-12,14,24H,2-4,7-8H2,1H3,(H,21,22);5-10H,2-4H2,1H3,(H,19,20);3-8H,1-2H2;3-7H,1-2H2,(H,14,15);1H,4H2,2H3;3H,1H2,2H3;1H3;2H,1H3/b;14-8+;;;;;;;;
InChIKeyCZKSEMHBTKXLOL-SNYNQCAESA-N
XLogP15.37
TPSA556.99 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds32
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.17
LogP ≤ 515.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 160990590?
The IUPAC name of CID 160990590 (CID 160990590) is not available.
What is the SMILES notation for CID 160990590?
The canonical SMILES for CID 160990590 is C#CC(=O)OCC.C=CC(=O)OC.CCOC(=O)c1cc(/C(=C\C(=O)OC)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(=O)c2cn3cc(C4CC4)ccc3n2)n[nH]1.CCOC(=O)c1cc(C(CC(=O)OC)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CCOC(=O)c1cc(C(CCO)c2cn3cc(C4CC4)ccc3n2)[nH]n1.CS.O=C(O)c1cn2cc(C3CC3)ccc2n1.[B]C.[N-]=[N+]=CC(=O)c1cn2cc(C3CC3)ccc2n1.
What is the InChIKey of CID 160990590?
The InChIKey is CZKSEMHBTKXLOL-SNYNQCAESA-N. The full InChI is InChI=1S/C20H22N4O4.C20H20N4O4.C19H22N4O3.C17H16N4O3.C12H10N4O.C11H10N2O2.C5H6O2.C4H6O2.CH3B.CH4S/c2*1-3-28-20(26)16-9-15(22-23-16)14(8-19(25)27-2)17-11-24-10-13(12-4-5-12)6-7-18(24)21-17;1-2-26-19(25)16-9-15(21-22-16)14(7-8-24)17-11-23-10-13(12-3-4-12)5-6-18(23)20-17;1-2-24-17(23)13-7-12(19-20-13)16(22)14-9-21-8-11(10-3-4-10)5-6-15(21)18-14;13-14-5-11(17)10-7-16-6-9(8-1-2-8)3-4-12(16)15-10;14-11(15)9-6-13-5-8(7-1-2-7)3-4-10(13)12-9;1-3-5(6)7-4-2;1-3-4(5)6-2;2*1-2/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,23);6-12H,3-5H2,1-2H3,(H,22,23);5-6,9-12,14,24H,2-4,7-8H2,1H3,(H,21,22);5-10H,2-4H2,1H3,(H,19,20);3-8H,1-2H2;3-7H,1-2H2,(H,14,15);1H,4H2,2H3;3H,1H2,2H3;1H3;2H,1H3/b;14-8+;;;;;;;;.
What are the key properties of CID 160990590?
CID 160990590 has a molecular weight of 2128.17 g/mol, XLogP of 15.37, 32 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160990590 is sourced from PubChem (CID 160990590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).