iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate

C36H14FeN8O8-4 — CID 135484860

IUPACiron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate
SMILESO=C([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(=O)[O-])cc41)-c1cc(C(=O)[O-])ccc1-3)c1ccc(C(=O)[O-])cc21.[Fe]
InChIInChI=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);/p-4
InChIKeyYQWXURVINNZJHG-UHFFFAOYSA-J
MW742.40 g/mol
LogP0.32
Rot. Bonds4

About iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate

iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate (PubChem CID 135484860) has the molecular formula C36H14FeN8O8-4 and a molecular weight of 742.40 g/mol. Its IUPAC name is iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate.

Molecular Properties

Compound Nameiron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate
PubChem CID135484860
Molecular FormulaC36H14FeN8O8-4
Molecular Weight742.40 g/mol
Exact Mass742.03
IUPAC Nameiron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate
SMILESO=C([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(=O)[O-])cc41)-c1cc(C(=O)[O-])ccc1-3)c1ccc(C(=O)[O-])cc21.[Fe]
InChIInChI=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);/p-4
InChIKeyYQWXURVINNZJHG-UHFFFAOYSA-J
XLogP0.32
TPSA269.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate?
The IUPAC name of iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate (CID 135484860) is iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate.
What is the SMILES notation for iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate?
The canonical SMILES for iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate is O=C([O-])c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(=O)[O-])cc41)-c1cc(C(=O)[O-])ccc1-3)c1ccc(C(=O)[O-])cc21.[Fe].
What is the InChIKey of iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate?
The InChIKey is YQWXURVINNZJHG-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);/p-4.
What are the key properties of iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate?
iron;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),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;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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetracarboxylate is sourced from PubChem (CID 135484860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).