5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)

C54H44FeN10O4 — CID 20603245

About 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)

5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+) (PubChem CID 20603245) has the molecular formula C54H44FeN10O4 and a molecular weight of 952.86 g/mol. Its IUPAC name is 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+).

Molecular Properties

• Compound Name: 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)
• PubChem CID: 20603245
• Molecular Formula: C54H44FeN10O4
• Molecular Weight: 952.86 g/mol
• Exact Mass: 952.29
• IUPAC Name: 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)
• SMILES: O=C(NCCCCc1ccccc1O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1c(C(=O)NCCCCc4ccccc4O)cccc1-3)c1c2CC=CC1.[Fe+2]
• InChI: InChI=1S/C54H46N10O4.Fe/c65-42-24-7-1-14-31(42)16-9-11-28-55-53(67)33-26-27-38-41(30-33)51-61-47-36-20-5-6-21-37(36)48(58-47)63-52-44-39(22-13-23-40(44)54(68)56-29-12-10-17-32-15-2-8-25-43(32)66)50(64-52)60-46-35-19-4-3-18-34(35)45(57-46)59-49(38)62-51;/h1-8,13-15,20-27,30H,9-12,16-19,28-29H2,(H6,55,56,57,58,59,60,61,62,63,64,65,66,67,68);/q;+2/p-2
• InChIKey: UULGBMSIBLBOFM-UHFFFAOYSA-L
• XLogP: 8.54
• TPSA: 204.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.86
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)?

The IUPAC name of 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+) (CID 20603245) is 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+).

What is the SMILES notation for 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)?

The canonical SMILES for 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+) is O=C(NCCCCc1ccccc1O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1c(C(=O)NCCCCc4ccccc4O)cccc1-3)c1c2CC=CC1.[Fe+2].

What is the InChIKey of 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)?

The InChIKey is UULGBMSIBLBOFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H46N10O4.Fe/c65-42-24-7-1-14-31(42)16-9-11-28-55-53(67)33-26-27-38-41(30-33)51-61-47-36-20-5-6-21-37(36)48(58-47)63-52-44-39(22-13-23-40(44)54(68)56-29-12-10-17-32-15-2-8-25-43(32)66)50(64-52)60-46-35-19-4-3-18-34(35)45(57-46)59-49(38)62-51;/h1-8,13-15,20-27,30H,9-12,16-19,28-29H2,(H6,55,56,57,58,59,60,61,62,63,64,65,66,67,68);/q;+2/p-2.

What are the key properties of 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+)?

5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+) has a molecular weight of 952.86 g/mol, XLogP of 8.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,25-N-bis[4-(2-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),29,31,33,35-octadecaene-5,25-dicarboxamide;iron(2+) is sourced from PubChem (CID 20603245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).