CID 159225738

C86H100BClF4N32O14 — CID 159225738

About CID 159225738

CID 159225738 (PubChem CID 159225738) has the molecular formula C86H100BClF4N32O14 and a molecular weight of 1928.21 g/mol.

Molecular Properties

• Compound Name: CID 159225738
• PubChem CID: 159225738
• Molecular Formula: C86H100BClF4N32O14
• Molecular Weight: 1928.21 g/mol
• Exact Mass: 1926.78
• IUPAC Name: —
• SMILES: CCOC(=O)c1cc(CCc2cnn(C)c2)n2nccc2n1.CCOC(=O)c1cc(Cl)n2nccc2n1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.Cn1cc(CCc2cc(C(=O)NCCc3ccc4ncccc4n3)nc3ccnn23)cn1.Cn1cc(CCc2cc(C(=O)O)nc3ccnn23)cn1.Cn1cc(CN)cn1.FB(F)F.NCCc1ccc2ncccc2n1.O.O=O.OOO.[F-]
• InChI: InChI=1S/C23H22N8O.C15H17N5O2.C13H13N5O2.C11H16N5O.C10H11N3.C9H8ClN3O2.C5H9N3.BF3.FH.H2O3.O2.H2O/c1-30-15-16(14-27-30)4-6-18-13-21(29-22-9-12-26-31(18)22)23(32)25-11-8-17-5-7-19-20(28-17)3-2-10-24-19;1-3-22-15(21)13-8-12(20-14(18-13)6-7-16-20)5-4-11-9-17-19(2)10-11;1-17-8-9(7-15-17)2-3-10-6-11(13(19)20)16-12-4-5-14-18(10)12;1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;11-6-5-8-3-4-9-10(13-8)2-1-7-12-9;1-2-15-9(14)6-5-7(10)13-8(12-6)3-4-11-13;1-8-4-5(2-6)3-7-8;2-1(3)4;;1-3-2;1-2;/h2-3,5,7,9-10,12-15H,4,6,8,11H2,1H3,(H,25,32);6-10H,3-5H2,1-2H3;4-8H,2-3H2,1H3,(H,19,20);5-8H,1-4H3;1-4,7H,5-6,11H2;3-5H,2H2,1H3;3-4H,2,6H2,1H3;;1H;1-2H;;1H2/q;;;+1;;;;;;;;/p-1
• InChIKey: ZXCHMWMUJPOOQR-UHFFFAOYSA-M
• XLogP: 4.23
• TPSA: 576.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.21
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159225738?

The IUPAC name of CID 159225738 (CID 159225738) is not available.

What is the SMILES notation for CID 159225738?

The canonical SMILES for CID 159225738 is CCOC(=O)c1cc(CCc2cnn(C)c2)n2nccc2n1.CCOC(=O)c1cc(Cl)n2nccc2n1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.Cn1cc(CCc2cc(C(=O)NCCc3ccc4ncccc4n3)nc3ccnn23)cn1.Cn1cc(CCc2cc(C(=O)O)nc3ccnn23)cn1.Cn1cc(CN)cn1.FB(F)F.NCCc1ccc2ncccc2n1.O.O=O.OOO.[F-].

What is the InChIKey of CID 159225738?

The InChIKey is ZXCHMWMUJPOOQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N8O.C15H17N5O2.C13H13N5O2.C11H16N5O.C10H11N3.C9H8ClN3O2.C5H9N3.BF3.FH.H2O3.O2.H2O/c1-30-15-16(14-27-30)4-6-18-13-21(29-22-9-12-26-31(18)22)23(32)25-11-8-17-5-7-19-20(28-17)3-2-10-24-19;1-3-22-15(21)13-8-12(20-14(18-13)6-7-16-20)5-4-11-9-17-19(2)10-11;1-17-8-9(7-15-17)2-3-10-6-11(13(19)20)16-12-4-5-14-18(10)12;1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;11-6-5-8-3-4-9-10(13-8)2-1-7-12-9;1-2-15-9(14)6-5-7(10)13-8(12-6)3-4-11-13;1-8-4-5(2-6)3-7-8;2-1(3)4;;1-3-2;1-2;/h2-3,5,7,9-10,12-15H,4,6,8,11H2,1H3,(H,25,32);6-10H,3-5H2,1-2H3;4-8H,2-3H2,1H3,(H,19,20);5-8H,1-4H3;1-4,7H,5-6,11H2;3-5H,2H2,1H3;3-4H,2,6H2,1H3;;1H;1-2H;;1H2/q;;;+1;;;;;;;;/p-1.

What are the key properties of CID 159225738?

CID 159225738 has a molecular weight of 1928.21 g/mol, XLogP of 4.23, 22 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159225738 is sourced from PubChem (CID 159225738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).