CID 159626499

C₁₀₆H₁₅₅B₂BrN₁₅Na₂O₂₂Ti — CID 159626499

About CID 159626499

CID 159626499 (PubChem CID 159626499) has the molecular formula C₁₀₆H₁₅₅B₂BrN₁₅Na₂O₂₂Ti and a molecular weight of 2186.86 g/mol.

Molecular Properties

• Compound Name: CID 159626499
• PubChem CID: 159626499
• Molecular Formula: C₁₀₆H₁₅₅B₂BrN₁₅Na₂O₂₂Ti
• Molecular Weight: 2186.86 g/mol
• Exact Mass: 2185.01
• IUPAC Name: —
• SMILES: C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cn(C)cn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn2c1C(C)N1CCOCC1.Cn1cnc(Br)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
• InChI: InChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-13-25(5)14-24-21)12-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-7-14-6-13(16-9-20(4)10-19-16)8-21(14)17(11(15)2)12(3)22;1-7-2-4(5)6-3-7;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
• InChIKey: BJJPUOUVLWSPGZ-UHFFFAOYSA-M
• XLogP: 9.07
• TPSA: 441.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.86
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159626499?

The IUPAC name of CID 159626499 (CID 159626499) is not available.

What is the SMILES notation for CID 159626499?

The canonical SMILES for CID 159626499 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cn(C)cn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn2c1C(C)N1CCOCC1.Cn1cnc(Br)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti].

What is the InChIKey of CID 159626499?

The InChIKey is BJJPUOUVLWSPGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-13-25(5)14-24-21)12-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-7-14-6-13(16-9-20(4)10-19-16)8-21(14)17(11(15)2)12(3)22;1-7-2-4(5)6-3-7;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1.

What are the key properties of CID 159626499?

CID 159626499 has a molecular weight of 2186.86 g/mol, XLogP of 9.07, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159626499 is sourced from PubChem (CID 159626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159626499 — identifiers, structure, computed properties (public domain)

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