CID 158300595

C86H74BBrF4MgN12NaO4 — CID 158300595

About CID 158300595

CID 158300595 (PubChem CID 158300595) has the molecular formula C86H74BBrF4MgN12NaO4 and a molecular weight of 1553.62 g/mol.

Molecular Properties

• Compound Name: CID 158300595
• PubChem CID: 158300595
• Molecular Formula: C86H74BBrF4MgN12NaO4
• Molecular Weight: 1553.62 g/mol
• Exact Mass: 1551.49
• IUPAC Name: —
• SMILES: CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)(C)O)n3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)O)n3c2)ccc1F.[B].[Br-].[CH3-].[H-].[Mg+2].[Na+]
• InChI: InChI=1S/C22H20FN3O.C21H18FN3O.2C21H16FN3O.CH3.B.BrH.Mg.Na.H/c1-14-11-15(6-8-18(14)23)21-17(5-4-10-24-21)16-7-9-20-25-12-19(22(2,3)27)26(20)13-16;3*1-13-10-15(5-7-18(13)22)21-17(4-3-9-23-21)16-6-8-20-24-11-19(14(2)26)25(20)12-16;;;;;;/h4-13,27H,1-3H3;3-12,14,26H,1-2H3;2*3-12H,1-2H3;1H3;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1
• InChIKey: FKZZELTWOOQRSF-UHFFFAOYSA-M
• XLogP: 12.54
• TPSA: 195.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.62
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158300595?

The IUPAC name of CID 158300595 (CID 158300595) is not available.

What is the SMILES notation for CID 158300595?

The canonical SMILES for CID 158300595 is CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)(C)O)n3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)O)n3c2)ccc1F.[B].[Br-].[CH3-].[H-].[Mg+2].[Na+].

What is the InChIKey of CID 158300595?

The InChIKey is FKZZELTWOOQRSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20FN3O.C21H18FN3O.2C21H16FN3O.CH3.B.BrH.Mg.Na.H/c1-14-11-15(6-8-18(14)23)21-17(5-4-10-24-21)16-7-9-20-25-12-19(22(2,3)27)26(20)13-16;3*1-13-10-15(5-7-18(13)22)21-17(4-3-9-23-21)16-6-8-20-24-11-19(14(2)26)25(20)12-16;;;;;;/h4-13,27H,1-3H3;3-12,14,26H,1-2H3;2*3-12H,1-2H3;1H3;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1.

What are the key properties of CID 158300595?

CID 158300595 has a molecular weight of 1553.62 g/mol, XLogP of 12.54, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158300595 is sourced from PubChem (CID 158300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).