iron;2,3,7,8,12,13,17,18-octaethylporphyrin

C36H44FeN4 — CID 57404099

IUPACiron;2,3,7,8,12,13,17,18-octaethylporphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Fe]
InChIInChI=1S/C36H44N4.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyJJJLQBFRIUEISN-XTPDIVBZSA-N
MW588.62 g/mol
LogP9.82
Rot. Bonds8

About iron;2,3,7,8,12,13,17,18-octaethylporphyrin

iron;2,3,7,8,12,13,17,18-octaethylporphyrin (PubChem CID 57404099) has the molecular formula C36H44FeN4 and a molecular weight of 588.62 g/mol. Its IUPAC name is iron;2,3,7,8,12,13,17,18-octaethylporphyrin.

Molecular Properties

Compound Nameiron;2,3,7,8,12,13,17,18-octaethylporphyrin
PubChem CID57404099
Molecular FormulaC36H44FeN4
Molecular Weight588.62 g/mol
Exact Mass588.29
IUPAC Nameiron;2,3,7,8,12,13,17,18-octaethylporphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Fe]
InChIInChI=1S/C36H44N4.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyJJJLQBFRIUEISN-XTPDIVBZSA-N
XLogP9.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;2,3,7,8,12,13,17,18-octaethylporphyrin?
The IUPAC name of iron;2,3,7,8,12,13,17,18-octaethylporphyrin (CID 57404099) is iron;2,3,7,8,12,13,17,18-octaethylporphyrin.
What is the SMILES notation for iron;2,3,7,8,12,13,17,18-octaethylporphyrin?
The canonical SMILES for iron;2,3,7,8,12,13,17,18-octaethylporphyrin is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Fe].
What is the InChIKey of iron;2,3,7,8,12,13,17,18-octaethylporphyrin?
The InChIKey is JJJLQBFRIUEISN-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H44N4.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of iron;2,3,7,8,12,13,17,18-octaethylporphyrin?
iron;2,3,7,8,12,13,17,18-octaethylporphyrin has a molecular weight of 588.62 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2,3,7,8,12,13,17,18-octaethylporphyrin is sourced from PubChem (CID 57404099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).