[4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)

C46H42FeN8O4+4 — CID 144956236

About [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)

[4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+) (PubChem CID 144956236) has the molecular formula C46H42FeN8O4+4 and a molecular weight of 826.74 g/mol. Its IUPAC name is [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+).

Molecular Properties

• Compound Name: [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)
• PubChem CID: 144956236
• Molecular Formula: C46H42FeN8O4+4
• Molecular Weight: 826.74 g/mol
• Exact Mass: 826.27
• IUPAC Name: [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)
• SMILES: CC.[Fe+2].[NH3+]c1ccc(-c2c3nc(c(-c4c(O)cc([NH3+])cc4O)c4ccc([n-]4)c(-c4ccc([NH3+])cc4)c4nc(c(-c5c(O)cc([NH3+])cc5O)c5ccc2[n-]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H32N8O4.C2H6.Fe/c45-23-5-1-21(2-6-23)39-27-9-13-31(49-27)41(43-35(53)17-25(47)18-36(43)54)33-15-11-29(51-33)40(22-3-7-24(46)8-4-22)30-12-16-34(52-30)42(32-14-10-28(39)50-32)44-37(55)19-26(48)20-38(44)56;1-2;/h1-20H,(H12-2,45,46,47,48,49,50,51,52,53,54,55,56);1-2H3;/q-2;;+2/p+4/b39-27-,39-28-,40-29-,40-30-,41-31+,41-33+,42-32+,42-34+
• InChIKey: CTBDMRIQUJVUBK-NMCYLZNZSA-R
• XLogP: 5.92
• TPSA: 245.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)?

The IUPAC name of [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+) (CID 144956236) is [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+).

What is the SMILES notation for [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)?

The canonical SMILES for [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+) is CC.[Fe+2].[NH3+]c1ccc(-c2c3nc(c(-c4c(O)cc([NH3+])cc4O)c4ccc([n-]4)c(-c4ccc([NH3+])cc4)c4nc(c(-c5c(O)cc([NH3+])cc5O)c5ccc2[n-]5)C=C4)C=C3)cc1.

What is the InChIKey of [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)?

The InChIKey is CTBDMRIQUJVUBK-NMCYLZNZSA-R. The full InChI is InChI=1S/C44H32N8O4.C2H6.Fe/c45-23-5-1-21(2-6-23)39-27-9-13-31(49-27)41(43-35(53)17-25(47)18-36(43)54)33-15-11-29(51-33)40(22-3-7-24(46)8-4-22)30-12-16-34(52-30)42(32-14-10-28(39)50-32)44-37(55)19-26(48)20-38(44)56;1-2;/h1-20H,(H12-2,45,46,47,48,49,50,51,52,53,54,55,56);1-2H3;/q-2;;+2/p+4/b39-27-,39-28-,40-29-,40-30-,41-31+,41-33+,42-32+,42-34+;;.

What are the key properties of [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+)?

[4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+) has a molecular weight of 826.74 g/mol, XLogP of 5.92, 4 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[15-(4-azaniumyl-2,6-dihydroxyphenyl)-10,20-bis(4-azaniumylphenyl)porphyrin-22,24-diid-5-yl]-3,5-dihydroxyphenyl]azanium;ethane;iron(2+) is sourced from PubChem (CID 144956236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).