pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

C210H200Fe5N30+10 — CID 53470413

About pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (PubChem CID 53470413) has the molecular formula C210H200Fe5N30+10 and a molecular weight of 3423.34 g/mol. Its IUPAC name is pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).

Molecular Properties

• Compound Name: pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
• PubChem CID: 53470413
• Molecular Formula: C210H200Fe5N30+10
• Molecular Weight: 3423.34 g/mol
• Exact Mass: 3421.33
• IUPAC Name: pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
• SMILES: Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N/Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N/Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N\Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(C=NCc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(C=NCc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/5C42H40N6.5Fe/c5*1-31-3-7-33(8-4-31)23-43-29-39-19-15-35(25-45-39)11-13-37-17-21-41(47-27-37)42-22-18-38(28-48-42)14-12-36-16-20-40(46-26-36)30-44-24-34-9-5-32(2)6-10-34;;;;;/h5*3-10,15-22,25-30H,11-14,23-24H2,1-2H3;;;;;/q;;;;;5*+2/b2*43-29+,44-30?
• InChIKey: RQUNHVHEITUNJT-JVNNNHFYSA-N
• XLogP: 41.78
• TPSA: 381.40 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 65
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3423.34
LogP ≤ 5	41.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The IUPAC name of pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (CID 53470413) is pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).

What is the SMILES notation for pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The canonical SMILES for pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N/Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N/Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(/C=N\Cc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(C=NCc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.Cc1ccc(CN=Cc2ccc(CCc3ccc(-c4ccc(CCc5ccc(C=NCc6ccc(C)cc6)nc5)cn4)nc3)cn2)cc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

The InChIKey is RQUNHVHEITUNJT-JVNNNHFYSA-N. The full InChI is InChI=1S/5C42H40N6.5Fe/c5*1-31-3-7-33(8-4-31)23-43-29-39-19-15-35(25-45-39)11-13-37-17-21-41(47-27-37)42-22-18-38(28-48-42)14-12-36-16-20-40(46-26-36)30-44-24-34-9-5-32(2)6-10-34;;;;;/h5*3-10,15-22,25-30H,11-14,23-24H2,1-2H3;;;;;/q;;;;;5*+2/b2*43-29+,44-30?;;;;;;;;.

What are the key properties of pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?

pentakis(iron(2+));pentakis(N-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) has a molecular weight of 3423.34 g/mol, XLogP of 41.78, 65 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-[(4-methylphenyl)methyl]-1-[5-[2-[6-[5-[2-[6-[(4-methylphenyl)methyliminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is sourced from PubChem (CID 53470413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).