hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate

C168H138Fe6N12O30 — CID 54597793

About hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate

hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate (PubChem CID 54597793) has the molecular formula C168H138Fe6N12O30 and a molecular weight of 3140.08 g/mol. Its IUPAC name is hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate.

Molecular Properties

• Compound Name: hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate
• PubChem CID: 54597793
• Molecular Formula: C168H138Fe6N12O30
• Molecular Weight: 3140.08 g/mol
• Exact Mass: 3138.57
• IUPAC Name: hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate
• SMILES: O=C([O-])CCCCOc1cc2c3cc(OCCCCC(=O)[O-])c(OCCCCC(=O)[O-])cc3c3cc(OCCCCC(=O)[O-])c(OCCCCC(=O)[O-])cc3c2cc1OCCCCC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1[O-]
• InChI: InChI=1S/C48H60O18.6C20H16N2O2.6Fe/c49-43(50)13-1-7-19-61-37-25-31-32(26-38(37)62-20-8-2-14-44(51)52)34-28-40(64-22-10-4-16-46(55)56)42(66-24-12-6-18-48(59)60)30-36(34)35-29-41(65-23-11-5-17-47(57)58)39(27-33(31)35)63-21-9-3-15-45(53)54;6*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;;;;;/h25-30H,1-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);6*1-14,23-24H;;;;;;/q;;;;;;;6*+3/p-18/b;21-13+,22-14+;3*21-13-,22-14+;2*21-13-,22-14-
• InChIKey: WREMOOKEEDAXFV-XXOBTYNCSA-A
• XLogP: 20.94
• TPSA: 721.20 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 60
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3140.08
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate?

The IUPAC name of hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate (CID 54597793) is hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate.

What is the SMILES notation for hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate?

The canonical SMILES for hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate is O=C([O-])CCCCOc1cc2c3cc(OCCCCC(=O)[O-])c(OCCCCC(=O)[O-])cc3c3cc(OCCCCC(=O)[O-])c(OCCCCC(=O)[O-])cc3c2cc1OCCCCC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1[O-].[O-]c1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1[O-].

What is the InChIKey of hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate?

The InChIKey is WREMOOKEEDAXFV-XXOBTYNCSA-A. The full InChI is InChI=1S/C48H60O18.6C20H16N2O2.6Fe/c49-43(50)13-1-7-19-61-37-25-31-32(26-38(37)62-20-8-2-14-44(51)52)34-28-40(64-22-10-4-16-46(55)56)42(66-24-12-6-18-48(59)60)30-36(34)35-29-41(65-23-11-5-17-47(57)58)39(27-33(31)35)63-21-9-3-15-45(53)54;6*23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;;;;;/h25-30H,1-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);6*1-14,23-24H;;;;;;/q;;;;;;;6*+3/p-18/b;21-13+,22-14+;3*21-13-,22-14+;2*21-13-,22-14-;;;;;;.

What are the key properties of hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate?

hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate has a molecular weight of 3140.08 g/mol, XLogP of 20.94, 60 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate is sourced from PubChem (CID 54597793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).