CID 159531959

C109H136B3Cs2F6IN12O21S — CID 159531959

About CID 159531959

CID 159531959 (PubChem CID 159531959) has the molecular formula C109H136B3Cs2F6IN12O21S and a molecular weight of 2521.55 g/mol.

Molecular Properties

• Compound Name: CID 159531959
• PubChem CID: 159531959
• Molecular Formula: C109H136B3Cs2F6IN12O21S
• Molecular Weight: 2521.55 g/mol
• Exact Mass: 2520.70
• IUPAC Name: —
• SMILES: CC(=O)N1CCCC(c2cccnc2F)C1.CC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1C=C(c2cccnc2F)CCC1.CC(C)(O)C(C)(C)O.Fc1ncccc1I.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCCCC1.O=CO[O-].O=S(=O)(OC1=CCCCC1)C(F)(F)F.[B]C[B].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C26H24N4O3.C16H28BNO4.C15H19FN2O2.C14H10N2O2.C12H15FN2O.C7H9F3O3S.C6H14O2.C6H10O.C5H3FIN.CH2B2.CH2O3.2Cs.H/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)20-14(19)18-9-5-6-11(10-18)12-7-4-8-17-13(12)16;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-9(16)15-7-3-4-10(8-15)11-5-2-6-14-12(11)13;8-7(9,10)14(11,12)13-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8;7-6-4-2-1-3-5-6;6-5-4(7)2-1-3-8-5;2-1-3;2-1-4-3;;;/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29);11H,8-10H2,1-7H3;4,7-8,10H,5-6,9H2,1-3H3;1-8,17H,(H,15,16);2,5-6,10H,3-4,7-8H2,1H3;4H,1-3,5H2;7-8H,1-4H3;1-5H2;1-3H;1H2;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: DLJYYVHJTOKEEZ-UHFFFAOYSA-M
• XLogP: 14.72
• TPSA: 440.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.55
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159531959?

The IUPAC name of CID 159531959 (CID 159531959) is not available.

What is the SMILES notation for CID 159531959?

The canonical SMILES for CID 159531959 is CC(=O)N1CCCC(c2cccnc2F)C1.CC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1C=C(c2cccnc2F)CCC1.CC(C)(O)C(C)(C)O.Fc1ncccc1I.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCCCC1.O=CO[O-].O=S(=O)(OC1=CCCCC1)C(F)(F)F.[B]C[B].[Cs+].[Cs+].[H-].

What is the InChIKey of CID 159531959?

The InChIKey is DLJYYVHJTOKEEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N4O3.C16H28BNO4.C15H19FN2O2.C14H10N2O2.C12H15FN2O.C7H9F3O3S.C6H14O2.C6H10O.C5H3FIN.CH2B2.CH2O3.2Cs.H/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)20-14(19)18-9-5-6-11(10-18)12-7-4-8-17-13(12)16;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-9(16)15-7-3-4-10(8-15)11-5-2-6-14-12(11)13;8-7(9,10)14(11,12)13-6-4-2-1-3-5-6;1-5(2,7)6(3,4)8;7-6-4-2-1-3-5-6;6-5-4(7)2-1-3-8-5;2-1-3;2-1-4-3;;;/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29);11H,8-10H2,1-7H3;4,7-8,10H,5-6,9H2,1-3H3;1-8,17H,(H,15,16);2,5-6,10H,3-4,7-8H2,1H3;4H,1-3,5H2;7-8H,1-4H3;1-5H2;1-3H;1H2;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of CID 159531959?

CID 159531959 has a molecular weight of 2521.55 g/mol, XLogP of 14.72, 14 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159531959 is sourced from PubChem (CID 159531959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).