CID 159842791

C₇₁H₇₉BBr₅F₈N₁₉NaO₆S₃ — CID 159842791

About CID 159842791

CID 159842791 (PubChem CID 159842791) has the molecular formula C₇₁H₇₉BBr₅F₈N₁₉NaO₆S₃ and a molecular weight of 1976.05 g/mol.

Molecular Properties

• Compound Name: CID 159842791
• PubChem CID: 159842791
• Molecular Formula: C₇₁H₇₉BBr₅F₈N₁₉NaO₆S₃
• Molecular Weight: 1976.05 g/mol
• Exact Mass: 1970.14
• IUPAC Name: —
• SMILES: C.C.CC(C)(C)S(=O)N=Cc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(=O)NCc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(N)=O.NCc1ncn2cc(F)c(Br)cc12.O=C(NCc1ncn2cc(F)c(Br)cc12)c1cnn(Cc2cn3cc(C4CC4)ccc3n2)c1.O=CC(F)(F)F.O=Cc1ncn2cc(F)c(Br)cc12.[B].[H-].[Na+]
• InChI: InChI=1S/C23H19BrFN7O.C12H15BrFN3OS.C12H13BrFN3OS.C8H7BrFN3.C8H4BrFN2O.C4H11NOS.C2HF3O.2CH4.B.Na.H/c24-18-5-21-20(27-13-31(21)12-19(18)25)7-26-23(33)16-6-28-32(9-16)11-17-10-30-8-15(14-1-2-14)3-4-22(30)29-17;2*1-12(2,3)19(18)16-5-10-11-4-8(13)9(14)6-17(11)7-15-10;9-5-1-8-7(2-11)12-4-13(8)3-6(5)10;9-5-1-8-7(3-13)11-4-12(8)2-6(5)10;1-4(2,3)7(5)6;3-2(4,5)1-6;;;;;/h3-6,8-10,12-14H,1-2,7,11H2,(H,26,33);4,6-7,16H,5H2,1-3H3;4-7H,1-3H3;1,3-4H,2,11H2;1-4H;5H2,1-3H3;1H;2*1H4;;;/q;;;;;;;;;;+1;-1
• InChIKey: ULDOPEAZZLPZLX-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 312.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.05
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159842791?

The IUPAC name of CID 159842791 (CID 159842791) is not available.

What is the SMILES notation for CID 159842791?

The canonical SMILES for CID 159842791 is C.C.CC(C)(C)S(=O)N=Cc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(=O)NCc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(N)=O.NCc1ncn2cc(F)c(Br)cc12.O=C(NCc1ncn2cc(F)c(Br)cc12)c1cnn(Cc2cn3cc(C4CC4)ccc3n2)c1.O=CC(F)(F)F.O=Cc1ncn2cc(F)c(Br)cc12.[B].[H-].[Na+].

What is the InChIKey of CID 159842791?

The InChIKey is ULDOPEAZZLPZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN7O.C12H15BrFN3OS.C12H13BrFN3OS.C8H7BrFN3.C8H4BrFN2O.C4H11NOS.C2HF3O.2CH4.B.Na.H/c24-18-5-21-20(27-13-31(21)12-19(18)25)7-26-23(33)16-6-28-32(9-16)11-17-10-30-8-15(14-1-2-14)3-4-22(30)29-17;2*1-12(2,3)19(18)16-5-10-11-4-8(13)9(14)6-17(11)7-15-10;9-5-1-8-7(2-11)12-4-13(8)3-6(5)10;9-5-1-8-7(3-13)11-4-12(8)2-6(5)10;1-4(2,3)7(5)6;3-2(4,5)1-6;;;;;/h3-6,8-10,12-14H,1-2,7,11H2,(H,26,33);4,6-7,16H,5H2,1-3H3;4-7H,1-3H3;1,3-4H,2,11H2;1-4H;5H2,1-3H3;1H;2*1H4;;;/q;;;;;;;;;;+1;-1.

What are the key properties of CID 159842791?

CID 159842791 has a molecular weight of 1976.05 g/mol, XLogP of 12.75, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159842791 is sourced from PubChem (CID 159842791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159842791 — identifiers, structure, computed properties (public domain)

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