CID 158796581

C66H57BF3N12O6S3 — CID 158796581

About CID 158796581

CID 158796581 (PubChem CID 158796581) has the molecular formula C66H57BF3N12O6S3 and a molecular weight of 1278.27 g/mol.

Molecular Properties

• Compound Name: CID 158796581
• PubChem CID: 158796581
• Molecular Formula: C66H57BF3N12O6S3
• Molecular Weight: 1278.27 g/mol
• Exact Mass: 1277.37
• IUPAC Name: —
• SMILES: CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B]
• InChI: InChI=1S/3C22H19FN4O2S.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;/h3*4-12H,3H2,1-2H3,(H2,24,26);/t2*22-;;/m10../s1
• InChIKey: QICKBQPSHFIBSA-SOIQXDPCSA-N
• XLogP: 10.34
• TPSA: 265.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.27
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158796581?

The IUPAC name of CID 158796581 (CID 158796581) is not available.

What is the SMILES notation for CID 158796581?

The canonical SMILES for CID 158796581 is CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B].

What is the InChIKey of CID 158796581?

The InChIKey is QICKBQPSHFIBSA-SOIQXDPCSA-N. The full InChI is InChI=1S/3C22H19FN4O2S.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;/h3*4-12H,3H2,1-2H3,(H2,24,26);/t2*22-;;/m10../s1.

What are the key properties of CID 158796581?

CID 158796581 has a molecular weight of 1278.27 g/mol, XLogP of 10.34, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158796581 is sourced from PubChem (CID 158796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).