CID 157437436

C₅₂H₅₃B₂Cl₃N₈NaO₈P — CID 157437436

About CID 157437436

CID 157437436 (PubChem CID 157437436) has the molecular formula C₅₂H₅₃B₂Cl₃N₈NaO₈P and a molecular weight of 1099.99 g/mol.

Molecular Properties

• Compound Name: CID 157437436
• PubChem CID: 157437436
• Molecular Formula: C₅₂H₅₃B₂Cl₃N₈NaO₈P
• Molecular Weight: 1099.99 g/mol
• Exact Mass: 1098.29
• IUPAC Name: —
• SMILES: C.C.CO.Cn1nc(-c2ccc(C=O)o2)c2ccccc21.Cn1nc(-c2ccc(CO)o2)c2ccccc21.Cn1nc(-c2ccco2)c2ccccc21.O=P(Cl)(Cl)Cl.[B].[B].[H-].[Na+].c1coc(-c2n[nH]c3ccccc23)c1
• InChI: InChI=1S/C13H12N2O2.C13H10N2O2.C12H10N2O.C11H8N2O.CH4O.2CH4.2B.Cl3OP.Na.H/c2*1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12;1-14-10-6-3-2-5-9(10)12(13-14)11-7-4-8-15-11;1-2-5-9-8(4-1)11(13-12-9)10-6-3-7-14-10;1-2;;;;;1-5(2,3)4;;/h2-7,16H,8H2,1H3;2-8H,1H3;2-8H,1H3;1-7H,(H,12,13);2H,1H3;2*1H4;;;;;/q;;;;;;;;;;+1;-1
• InChIKey: OEJZDUSTAAMKSW-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 209.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.99
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157437436?

The IUPAC name of CID 157437436 (CID 157437436) is not available.

What is the SMILES notation for CID 157437436?

The canonical SMILES for CID 157437436 is C.C.CO.Cn1nc(-c2ccc(C=O)o2)c2ccccc21.Cn1nc(-c2ccc(CO)o2)c2ccccc21.Cn1nc(-c2ccco2)c2ccccc21.O=P(Cl)(Cl)Cl.[B].[B].[H-].[Na+].c1coc(-c2n[nH]c3ccccc23)c1.

What is the InChIKey of CID 157437436?

The InChIKey is OEJZDUSTAAMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C13H10N2O2.C12H10N2O.C11H8N2O.CH4O.2CH4.2B.Cl3OP.Na.H/c2*1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12;1-14-10-6-3-2-5-9(10)12(13-14)11-7-4-8-15-11;1-2-5-9-8(4-1)11(13-12-9)10-6-3-7-14-10;1-2;;;;;1-5(2,3)4;;/h2-7,16H,8H2,1H3;2-8H,1H3;2-8H,1H3;1-7H,(H,12,13);2H,1H3;2*1H4;;;;;/q;;;;;;;;;;+1;-1.

What are the key properties of CID 157437436?

CID 157437436 has a molecular weight of 1099.99 g/mol, XLogP of 10.67, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157437436 is sourced from PubChem (CID 157437436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157437436 — identifiers, structure, computed properties (public domain)

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