CID 58584371

C72H48FeN8O8Ra — CID 58584371

About CID 58584371

CID 58584371 (PubChem CID 58584371) has the molecular formula C72H48FeN8O8Ra and a molecular weight of 1435.07 g/mol.

Molecular Properties

• Compound Name: CID 58584371
• PubChem CID: 58584371
• Molecular Formula: C72H48FeN8O8Ra
• Molecular Weight: 1435.07 g/mol
• Exact Mass: 1434.32
• IUPAC Name: —
• SMILES: O=C([O-])c1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)[O-])c3ccc([n-]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)[O-])c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)[O-])c4ccc1[n-]4)C=C3)C=C2.[Fe+2].[Ra]
• InChI: InChI=1S/C72H50N8O8.Fe.Ra/c81-69(82)49-21-5-1-17-45(49)41-77-37-13-9-25-61(77)65-53-29-31-55(73-53)66(62-26-10-14-38-78(62)42-46-18-2-6-22-50(46)70(83)84)57-33-35-59(75-57)68(64-28-12-16-40-80(64)44-48-20-4-8-24-52(48)72(87)88)60-36-34-58(76-60)67(56-32-30-54(65)74-56)63-27-11-15-39-79(63)43-47-19-3-7-23-51(47)71(85)86;;/h1-40H,41-44H2,(H2-3,73,74,75,76,81,82,83,84,85,86,87,88);;/q;+2;/p-2/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+
• InChIKey: PFMKJKZNLZIKEH-KSUUBVDHSA-L
• XLogP: 5.38
• TPSA: 230.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1435.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 58584371?

The IUPAC name of CID 58584371 (CID 58584371) is not available.

What is the SMILES notation for CID 58584371?

The canonical SMILES for CID 58584371 is O=C([O-])c1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)[O-])c3ccc([n-]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)[O-])c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)[O-])c4ccc1[n-]4)C=C3)C=C2.[Fe+2].[Ra].

What is the InChIKey of CID 58584371?

The InChIKey is PFMKJKZNLZIKEH-KSUUBVDHSA-L. The full InChI is InChI=1S/C72H50N8O8.Fe.Ra/c81-69(82)49-21-5-1-17-45(49)41-77-37-13-9-25-61(77)65-53-29-31-55(73-53)66(62-26-10-14-38-78(62)42-46-18-2-6-22-50(46)70(83)84)57-33-35-59(75-57)68(64-28-12-16-40-80(64)44-48-20-4-8-24-52(48)72(87)88)60-36-34-58(76-60)67(56-32-30-54(65)74-56)63-27-11-15-39-79(63)43-47-19-3-7-23-51(47)71(85)86;;/h1-40H,41-44H2,(H2-3,73,74,75,76,81,82,83,84,85,86,87,88);;/q;+2;/p-2/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+;;.

What are the key properties of CID 58584371?

CID 58584371 has a molecular weight of 1435.07 g/mol, XLogP of 5.38, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58584371 is sourced from PubChem (CID 58584371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).