iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate

C64H66FeN12O9+6 — CID 140774643

About iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate

iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate (PubChem CID 140774643) has the molecular formula C64H66FeN12O9+6 and a molecular weight of 1203.15 g/mol. Its IUPAC name is iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate.

Molecular Properties

• Compound Name: iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate
• PubChem CID: 140774643
• Molecular Formula: C64H66FeN12O9+6
• Molecular Weight: 1203.15 g/mol
• Exact Mass: 1202.44
• IUPAC Name: iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate
• SMILES: CC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c4c(c3C)C(=O)C(C(=O)OCc3cc[n+](CCN)cc3)c4c3nc(cc4[n-]c(cc1n2)c(C(=O)OCc1cc[n+](CCN)cc1)c4C)C(C)=C3/C=C/C(=O)OCc1cc[n+](CCN)cc1.[Fe+4]
• InChI: InChI=1S/C64H66N12O9.Fe/c1-38-46(5-6-53(77)82-34-42-7-19-73(20-8-42)27-15-65)59-57-58(64(81)85-37-45-13-25-76(26-14-45)30-18-68)61(78)56-41(4)50(72-60(56)57)33-52-55(63(80)84-36-44-11-23-75(24-12-44)29-17-67)40(3)49(70-52)32-51-54(39(2)48(69-51)31-47(38)71-59)62(79)83-35-43-9-21-74(22-10-43)28-16-66;/h5-14,19-26,31-33,58H,15-18,27-30,34-37,65-68H2,1-4H3;/q+2;+4/b47-31-,48-31-,49-32-,50-33-,51-32-,52-33-,59-57-
• InChIKey: PTGQOAVZNAWBLK-NRHZPMKISA-N
• XLogP: 3.46
• TPSA: 295.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.15
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate?

The IUPAC name of iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate (CID 140774643) is iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate.

What is the SMILES notation for iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate?

The canonical SMILES for iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate is CC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c4c(c3C)C(=O)C(C(=O)OCc3cc[n+](CCN)cc3)c4c3nc(cc4[n-]c(cc1n2)c(C(=O)OCc1cc[n+](CCN)cc1)c4C)C(C)=C3/C=C/C(=O)OCc1cc[n+](CCN)cc1.[Fe+4].

What is the InChIKey of iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate?

The InChIKey is PTGQOAVZNAWBLK-NRHZPMKISA-N. The full InChI is InChI=1S/C64H66N12O9.Fe/c1-38-46(5-6-53(77)82-34-42-7-19-73(20-8-42)27-15-65)59-57-58(64(81)85-37-45-13-25-76(26-14-45)30-18-68)61(78)56-41(4)50(72-60(56)57)33-52-55(63(80)84-36-44-11-23-75(24-12-44)29-17-67)40(3)49(70-52)32-51-54(39(2)48(69-51)31-47(38)71-59)62(79)83-35-43-9-21-74(22-10-43)28-16-66;/h5-14,19-26,31-33,58H,15-18,27-30,34-37,65-68H2,1-4H3;/q+2;+4/b47-31-,48-31-,49-32-,50-33-,51-32-,52-33-,59-57-;.

What are the key properties of iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate?

iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate has a molecular weight of 1203.15 g/mol, XLogP of 3.46, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for iron(4+);tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,11,16-tricarboxylate is sourced from PubChem (CID 140774643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).