iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate

C36H14FeN8O8 — CID 11963749

About iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate

iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate (PubChem CID 11963749) has the molecular formula C36H14FeN8O8 and a molecular weight of 742.40 g/mol. Its IUPAC name is iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate.

Molecular Properties

• Compound Name: iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate
• PubChem CID: 11963749
• Molecular Formula: C36H14FeN8O8
• Molecular Weight: 742.40 g/mol
• Exact Mass: 742.03
• IUPAC Name: iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate
• SMILES: O=C([O-])c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(=O)[O-])ccc51)c1ccc(C(=O)[O-])cc41)-c1cc(C(=O)[O-])ccc1-3.[Fe+4]
• InChI: InChI=1S/C36H18N8O8.Fe/c45-33(46)13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-15(35(49)50)11-23(18)31(39-26)44-32-24-12-16(36(51)52)4-8-20(24)28(43-32)42-30-22-10-14(34(47)48)3-7-19(22)27(40-29)41-30;/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44);/q;+4/p-4
• InChIKey: XYZIRFLEEHTDDL-UHFFFAOYSA-J
• XLogP: 0.32
• TPSA: 269.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.40
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate?

The IUPAC name of iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate (CID 11963749) is iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate.

What is the SMILES notation for iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate?

The canonical SMILES for iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate is O=C([O-])c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(C(=O)[O-])ccc51)c1ccc(C(=O)[O-])cc41)-c1cc(C(=O)[O-])ccc1-3.[Fe+4].

What is the InChIKey of iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate?

The InChIKey is XYZIRFLEEHTDDL-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H18N8O8.Fe/c45-33(46)13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-15(35(49)50)11-23(18)31(39-26)44-32-24-12-16(36(51)52)4-8-20(24)28(43-32)42-30-22-10-14(34(47)48)3-7-19(22)27(40-29)41-30;/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44);/q;+4/p-4.

What are the key properties of iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate?

iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate has a molecular weight of 742.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate is sourced from PubChem (CID 11963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).