iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

C46H37FeN9O5 — CID 20603255

About iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (PubChem CID 20603255) has the molecular formula C46H37FeN9O5 and a molecular weight of 851.70 g/mol. Its IUPAC name is iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• PubChem CID: 20603255
• Molecular Formula: C46H37FeN9O5
• Molecular Weight: 851.70 g/mol
• Exact Mass: 851.23
• IUPAC Name: iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• SMILES: O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Fe+2]
• InChI: InChI=1S/C46H38N9O5.Fe/c56-21-25-10-13-29-34(18-25)42-49-38(29)48-41-32-8-4-9-33(46(60)47-16-2-1-5-24-6-3-7-28(59)17-24)37(32)45(55-41)54-40-31-15-12-27(23-58)20-36(31)44(52-40)53-43-35-19-26(22-57)11-14-30(35)39(50-42)51-43;/h3-4,6-12,14-15,17,19-20,56-58H,1-2,5,13,16,18,21-23H2,(H3-,47,48,49,50,51,52,53,54,55,59,60);/q-1;+2/p-1
• InChIKey: OQKQWZCRFBLVFV-UHFFFAOYSA-M
• XLogP: 5.43
• TPSA: 215.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The IUPAC name of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (CID 20603255) is iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

What is the SMILES notation for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The canonical SMILES for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Fe+2].

What is the InChIKey of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The InChIKey is OQKQWZCRFBLVFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H38N9O5.Fe/c56-21-25-10-13-29-34(18-25)42-49-38(29)48-41-32-8-4-9-33(46(60)47-16-2-1-5-24-6-3-7-28(59)17-24)37(32)45(55-41)54-40-31-15-12-27(23-58)20-36(31)44(52-40)53-43-35-19-26(22-57)11-14-30(35)39(50-42)51-43;/h3-4,6-12,14-15,17,19-20,56-58H,1-2,5,13,16,18,21-23H2,(H3-,47,48,49,50,51,52,53,54,55,59,60);/q-1;+2/p-1.

What are the key properties of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide has a molecular weight of 851.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is sourced from PubChem (CID 20603255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).