CID 161439516

C57H61B2N3O6+ — CID 161439516

About CID 161439516

CID 161439516 (PubChem CID 161439516) has the molecular formula C57H61B2N3O6+ and a molecular weight of 905.75 g/mol.

Molecular Properties

• Compound Name: CID 161439516
• PubChem CID: 161439516
• Molecular Formula: C57H61B2N3O6+
• Molecular Weight: 905.75 g/mol
• Exact Mass: 905.47
• IUPAC Name: —
• SMILES: C=C(C)C(=O)NCCc1ccc(OC2=C(/C=C/C3=[N+](Cc4ccccc4B(O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(Cc3ccccc3O[B]O)c3ccc(C)cc3C2(C)C)cc1
• InChI: InChI=1S/C57H60B2N3O6/c1-38(2)55(63)60-34-33-40-24-28-45(29-25-40)67-54-41(26-31-52-56(4,5)46-19-10-12-21-49(46)61(52)36-43-15-8-11-20-48(43)59(65)66)17-14-18-42(54)27-32-53-57(6,7)47-35-39(3)23-30-50(47)62(53)37-44-16-9-13-22-51(44)68-58-64/h8-13,15-16,19-32,35,64-66H,1,14,17-18,33-34,36-37H2,2-7H3/p+1
• InChIKey: SXYGGTYTARZPPE-UHFFFAOYSA-O
• XLogP: 9.27
• TPSA: 114.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.75
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161439516?

The IUPAC name of CID 161439516 (CID 161439516) is not available.

What is the SMILES notation for CID 161439516?

The canonical SMILES for CID 161439516 is C=C(C)C(=O)NCCc1ccc(OC2=C(/C=C/C3=[N+](Cc4ccccc4B(O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(Cc3ccccc3O[B]O)c3ccc(C)cc3C2(C)C)cc1.

What is the InChIKey of CID 161439516?

The InChIKey is SXYGGTYTARZPPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H60B2N3O6/c1-38(2)55(63)60-34-33-40-24-28-45(29-25-40)67-54-41(26-31-52-56(4,5)46-19-10-12-21-49(46)61(52)36-43-15-8-11-20-48(43)59(65)66)17-14-18-42(54)27-32-53-57(6,7)47-35-39(3)23-30-50(47)62(53)37-44-16-9-13-22-51(44)68-58-64/h8-13,15-16,19-32,35,64-66H,1,14,17-18,33-34,36-37H2,2-7H3/p+1.

What are the key properties of CID 161439516?

CID 161439516 has a molecular weight of 905.75 g/mol, XLogP of 9.27, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161439516 is sourced from PubChem (CID 161439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).