CID 160546517

C53H49BN10NaO8 — CID 160546517

About CID 160546517

CID 160546517 (PubChem CID 160546517) has the molecular formula C53H49BN10NaO8 and a molecular weight of 987.84 g/mol.

Molecular Properties

• Compound Name: CID 160546517
• PubChem CID: 160546517
• Molecular Formula: C53H49BN10NaO8
• Molecular Weight: 987.84 g/mol
• Exact Mass: 987.37
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC(=O)[O-].Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CN(Cc1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CNC3.[B].[Na+]
• InChI: InChI=1S/C27H23N5O.C20H17N5O.C4H6O4.C2H4O2.B.Na/c28-27-26-25(29-18-30-27)23-16-31(15-19-7-3-1-4-8-19)17-24(23)32(26)20-11-13-22(14-12-20)33-21-9-5-2-6-10-21;21-20-19-18(23-12-24-20)16-10-22-11-17(16)25(19)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14;1-3(5)7-8-4(2)6;1-2(3)4;;/h1-14,18H,15-17H2,(H2,28,29,30);1-9,12,22H,10-11H2,(H2,21,23,24);1-2H3;1H3,(H,3,4);;/q;;;;;+1/p-1
• InChIKey: JIQNKBPDWMTXII-UHFFFAOYSA-M
• XLogP: 4.12
• TPSA: 239.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.84
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 160546517?

The IUPAC name of CID 160546517 (CID 160546517) is not available.

What is the SMILES notation for CID 160546517?

The canonical SMILES for CID 160546517 is CC(=O)OOC(C)=O.CC(=O)[O-].Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CN(Cc1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CNC3.[B].[Na+].

What is the InChIKey of CID 160546517?

The InChIKey is JIQNKBPDWMTXII-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N5O.C20H17N5O.C4H6O4.C2H4O2.B.Na/c28-27-26-25(29-18-30-27)23-16-31(15-19-7-3-1-4-8-19)17-24(23)32(26)20-11-13-22(14-12-20)33-21-9-5-2-6-10-21;21-20-19-18(23-12-24-20)16-10-22-11-17(16)25(19)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14;1-3(5)7-8-4(2)6;1-2(3)4;;/h1-14,18H,15-17H2,(H2,28,29,30);1-9,12,22H,10-11H2,(H2,21,23,24);1-2H3;1H3,(H,3,4);;/q;;;;;+1/p-1.

What are the key properties of CID 160546517?

CID 160546517 has a molecular weight of 987.84 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160546517 is sourced from PubChem (CID 160546517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).