CID 158439469

C₅₄H₅₇BF₆N₁₂NaO₇S₂ — CID 158439469

About CID 158439469

CID 158439469 (PubChem CID 158439469) has the molecular formula C₅₄H₅₇BF₆N₁₂NaO₇S₂ and a molecular weight of 1198.05 g/mol.

Molecular Properties

• Compound Name: CID 158439469
• PubChem CID: 158439469
• Molecular Formula: C₅₄H₅₇BF₆N₁₂NaO₇S₂
• Molecular Weight: 1198.05 g/mol
• Exact Mass: 1197.38
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C24H23F3N6S.C13H15F3N4S.C11H10N2O.C4H6O4.C2H3BO2.Na/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32);5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;1-2H3;1H3;/q;;;;-1;+1
• InChIKey: ZEWCQLBZOVDUJI-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 258.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.05
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 158439469?

The IUPAC name of CID 158439469 (CID 158439469) is not available.

What is the SMILES notation for CID 158439469?

The canonical SMILES for CID 158439469 is CC(=O)OOC(C)=O.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158439469?

The InChIKey is ZEWCQLBZOVDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6S.C13H15F3N4S.C11H10N2O.C4H6O4.C2H3BO2.Na/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32);5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;1-2H3;1H3;/q;;;;-1;+1.

What are the key properties of CID 158439469?

CID 158439469 has a molecular weight of 1198.05 g/mol, XLogP of 7.52, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158439469 is sourced from PubChem (CID 158439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158439469 — identifiers, structure, computed properties (public domain)

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