CID 159900088

C₁₁₉H₁₃₄B₃BrF₉N₁₅O₂₅S₃ — CID 159900088

About CID 159900088

CID 159900088 (PubChem CID 159900088) has the molecular formula C₁₁₉H₁₃₄B₃BrF₉N₁₅O₂₅S₃ and a molecular weight of 2553.98 g/mol.

Molecular Properties

• Compound Name: CID 159900088
• PubChem CID: 159900088
• Molecular Formula: C₁₁₉H₁₃₄B₃BrF₉N₁₅O₂₅S₃
• Molecular Weight: 2553.98 g/mol
• Exact Mass: 2551.82
• IUPAC Name: —
• SMILES: CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(=O)N1CC=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B][B]
• InChI: InChI=1S/C26H24N4O3.C26H22N4O3.C19H12BrN3O2.C13H22BNO3.C8H5F6NO4S2.C8H10F3NO4S.C7H11NO2.2C6H14O2.B2/c2*1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;20-14-4-3-11-21-19(14)25-13-9-7-12(8-10-13)17(24)18-22-15-5-1-2-6-16(15)23-18;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11;1-6(9)8-4-2-7(10)3-5-8;2*1-5(2,7)6(3,4)8;1-2/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,14H,13,15-16H2,1H3,(H,28,29);1-11H,(H,22,23);6H,7-9H2,1-5H3;1-5H;2H,3-5H2,1H3;2-5H2,1H3;2*7-8H,1-4H3
• InChIKey: UGSYDNOQAQRACH-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 536.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.98
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159900088?

The IUPAC name of CID 159900088 (CID 159900088) is not available.

What is the SMILES notation for CID 159900088?

The canonical SMILES for CID 159900088 is CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(=O)N1CC=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[B][B].

What is the InChIKey of CID 159900088?

The InChIKey is UGSYDNOQAQRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C26H22N4O3.C19H12BrN3O2.C13H22BNO3.C8H5F6NO4S2.C8H10F3NO4S.C7H11NO2.2C6H14O2.B2/c2*1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;20-14-4-3-11-21-19(14)25-13-9-7-12(8-10-13)17(24)18-22-15-5-1-2-6-16(15)23-18;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11;1-6(9)8-4-2-7(10)3-5-8;2*1-5(2,7)6(3,4)8;1-2/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,14H,13,15-16H2,1H3,(H,28,29);1-11H,(H,22,23);6H,7-9H2,1-5H3;1-5H;2H,3-5H2,1H3;2-5H2,1H3;2*7-8H,1-4H3;.

What are the key properties of CID 159900088?

CID 159900088 has a molecular weight of 2553.98 g/mol, XLogP of 19.54, 22 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159900088 is sourced from PubChem (CID 159900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159900088 — identifiers, structure, computed properties (public domain)

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