pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

C220H220Fe5N30+10 — CID 53470518

About pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (PubChem CID 53470518) has the molecular formula C220H220Fe5N30+10 and a molecular weight of 3563.61 g/mol. Its IUPAC name is pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).

Molecular Properties

• Compound Name: pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
• PubChem CID: 53470518
• Molecular Formula: C220H220Fe5N30+10
• Molecular Weight: 3563.61 g/mol
• Exact Mass: 3561.48
• IUPAC Name: pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
• SMILES: C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCc5ccccc5)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/5C44H44N6.5Fe/c5*1-3-9-35(10-4-1)13-7-27-45-33-41-23-19-37(29-47-41)15-17-39-21-25-43(49-31-39)44-26-22-40(32-50-44)18-16-38-20-24-42(48-30-38)34-46-28-8-14-36-11-5-2-6-12-36;;;;;/h5*1-6,9-12,19-26,29-34H,7-8,13-18,27-28H2;;;;;/q;;;;;5*+2/b2*45-33+,46-34?
• InChIKey: BKVZESFVWGJEGB-MANNQVSHSA-N
• XLogP: 43.02
• TPSA: 381.40 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 85
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3563.61
LogP ≤ 5	43.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The IUPAC name of pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (CID 53470518) is pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).

What is the SMILES notation for pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The canonical SMILES for pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCc5ccccc5)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The InChIKey is BKVZESFVWGJEGB-MANNQVSHSA-N. The full InChI is InChI=1S/5C44H44N6.5Fe/c5*1-3-9-35(10-4-1)13-7-27-45-33-41-23-19-37(29-47-41)15-17-39-21-25-43(49-31-39)44-26-22-40(32-50-44)18-16-38-20-24-42(48-30-38)34-46-28-8-14-36-11-5-2-6-12-36;;;;;/h5*1-6,9-12,19-26,29-34H,7-8,13-18,27-28H2;;;;;/q;;;;;5*+2/b2*45-33+,46-34?;;;;;;;;.

What are the key properties of pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) has a molecular weight of 3563.61 g/mol, XLogP of 43.02, 85 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(iron(2+));pentakis(N-(3-phenylpropyl)-1-[5-[2-[6-[5-[2-[6-(3-phenylpropyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is sourced from PubChem (CID 53470518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).