CID 159982717

C₁₁₂H₁₅₂B₂BrF₄N₈Na₂O₂₅Ti — CID 159982717

About CID 159982717

CID 159982717 (PubChem CID 159982717) has the molecular formula C₁₁₂H₁₅₂B₂BrF₄N₈Na₂O₂₅Ti and a molecular weight of 2281.85 g/mol.

Molecular Properties

• Compound Name: CID 159982717
• PubChem CID: 159982717
• Molecular Formula: C₁₁₂H₁₅₂B₂BrF₄N₈Na₂O₂₅Ti
• Molecular Weight: 2281.85 g/mol
• Exact Mass: 2279.94
• IUPAC Name: —
• SMILES: C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(OC)cc3F)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(OC)cc3F)cn2c(C(C)N)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.COc1ccc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCOCC4)n3c2)c(F)c1.COc1ccc(B(O)O)c(F)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
• InChI: InChI=1S/C26H31FN2O4.C26H29FN2O4.C21H23FN2O3.C14H14BrNO3.C7H8BFO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)33-26(30)23-13-20-12-19(22-7-6-21(31-5)14-24(22)27)15-29(20)25(17(23)3)18(4)28-8-10-32-11-9-28;1-5-27-21(25)18-9-15-8-14(11-24(15)20(12(18)2)13(3)23)17-7-6-16(26-4)10-19(17)22;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-12-5-2-3-6(8(10)11)7(9)4-5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h6-7,12-16,18H,8-11H2,1-5H3;6-7,12-16H,4,8-11H2,1-3,5H3;6-11,13H,5,23H2,1-4H3;5-7H,4H2,1-3H3;2-4,10-11H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
• InChIKey: PIWWBMNMGYIMKO-UHFFFAOYSA-M
• XLogP: 11.92
• TPSA: 437.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.85
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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 159982717?

The IUPAC name of CID 159982717 (CID 159982717) is not available.

What is the SMILES notation for CID 159982717?

The canonical SMILES for CID 159982717 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(OC)cc3F)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(OC)cc3F)cn2c(C(C)N)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.COc1ccc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCOCC4)n3c2)c(F)c1.COc1ccc(B(O)O)c(F)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti].

What is the InChIKey of CID 159982717?

The InChIKey is PIWWBMNMGYIMKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31FN2O4.C26H29FN2O4.C21H23FN2O3.C14H14BrNO3.C7H8BFO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)33-26(30)23-13-20-12-19(22-7-6-21(31-5)14-24(22)27)15-29(20)25(17(23)3)18(4)28-8-10-32-11-9-28;1-5-27-21(25)18-9-15-8-14(11-24(15)20(12(18)2)13(3)23)17-7-6-16(26-4)10-19(17)22;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-12-5-2-3-6(8(10)11)7(9)4-5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h6-7,12-16,18H,8-11H2,1-5H3;6-7,12-16H,4,8-11H2,1-3,5H3;6-11,13H,5,23H2,1-4H3;5-7H,4H2,1-3H3;2-4,10-11H,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 159982717?

CID 159982717 has a molecular weight of 2281.85 g/mol, XLogP of 11.92, 22 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159982717 is sourced from PubChem (CID 159982717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159982717 — identifiers, structure, computed properties (public domain)

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