iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin

C27H20FeN4O — CID 162251253

IUPACiron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Fe]
InChIInChI=1S/C27H20N4O.Fe/c1-32-25-10-2-17(3-11-25)26-15-24-14-22-7-6-20(29-22)12-18-4-5-19(28-18)13-21-8-9-23(30-21)16-27(26)31-24;/h2-16,28-29H,1H3;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-;
InChIKeyWUVQBKXHNGMGOF-SDLQJEADSA-N
MW472.33 g/mol
LogP6.08
Rot. Bonds2

About iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin

iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 162251253) has the molecular formula C27H20FeN4O and a molecular weight of 472.33 g/mol. Its IUPAC name is iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Nameiron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
PubChem CID162251253
Molecular FormulaC27H20FeN4O
Molecular Weight472.33 g/mol
Exact Mass472.10
IUPAC Nameiron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Fe]
InChIInChI=1S/C27H20N4O.Fe/c1-32-25-10-2-17(3-11-25)26-15-24-14-22-7-6-20(29-22)12-18-4-5-19(28-18)13-21-8-9-23(30-21)16-27(26)31-24;/h2-16,28-29H,1H3;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-;
InChIKeyWUVQBKXHNGMGOF-SDLQJEADSA-N
XLogP6.08
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
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4-(22,24-dihydroporphyrin-2-yl)aniline;manganese
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CID 174404824
methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
CID 172818761
N-[[5-(22,24-dihydroporphyrin-2-yl)-2-methoxyphenyl]methyl]-N-propylpropan-1-amine
CID 174614460
13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
CID 158548276
azane;21,22-dihydroporphyrin;iron
CID 175545548
2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
12-methoxy-13-phenyl-21,22-dihydroporphyrin
CID 23052210

Frequently Asked Questions

What is the IUPAC name of iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin (CID 162251253) is iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin is COc1ccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)cc1.[Fe].
What is the InChIKey of iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is WUVQBKXHNGMGOF-SDLQJEADSA-N. The full InChI is InChI=1S/C27H20N4O.Fe/c1-32-25-10-2-17(3-11-25)26-15-24-14-22-7-6-20(29-22)12-18-4-5-19(28-18)13-21-8-9-23(30-21)16-27(26)31-24;/h2-16,28-29H,1H3;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-;.
What are the key properties of iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin?
iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 472.33 g/mol, XLogP of 6.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 162251253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).