CID 159753689

C₇₈H₈₇BBr₃ILiN₁₂O₁₁ — CID 159753689

About CID 159753689

CID 159753689 (PubChem CID 159753689) has the molecular formula C₇₈H₈₇BBr₃ILiN₁₂O₁₁ and a molecular weight of 1753.00 g/mol.

Molecular Properties

• Compound Name: CID 159753689
• PubChem CID: 159753689
• Molecular Formula: C₇₈H₈₇BBr₃ILiN₁₂O₁₁
• Molecular Weight: 1753.00 g/mol
• Exact Mass: 1749.35
• IUPAC Name: —
• SMILES: C1CCOC1.CCI.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
• InChI: InChI=1S/C26H29BrN4O3.C24H23BrN4O4.C22H21BrN4O3.C4H8O.C2H5I.B.Li.H/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-2-3;;;/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;2H2,1H3;;;/q;;;;;;+1;-1
• InChIKey: DJRXGGFPYJGRTG-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 250.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.00
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159753689?

The IUPAC name of CID 159753689 (CID 159753689) is not available.

What is the SMILES notation for CID 159753689?

The canonical SMILES for CID 159753689 is C1CCOC1.CCI.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+].

What is the InChIKey of CID 159753689?

The InChIKey is DJRXGGFPYJGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3.C24H23BrN4O4.C22H21BrN4O3.C4H8O.C2H5I.B.Li.H/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-2-3;;;/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;2H2,1H3;;;/q;;;;;;+1;-1.

What are the key properties of CID 159753689?

CID 159753689 has a molecular weight of 1753.00 g/mol, XLogP of 8.64, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159753689 is sourced from PubChem (CID 159753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159753689 — identifiers, structure, computed properties (public domain)

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