21,22-dihydroporphyrin;iron;phenol

C26H19FeN4O- — CID 175513921

IUPAC21,22-dihydroporphyrin;iron;phenol
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.[Fe]
InChIInChI=1S/C20H14N4.C6H5O.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-6-4-2-1-3-5-6;/h1-12,21-22H;2-5,7H;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyLMKHUYFKQIXPLW-IAULSPAKSA-N
MW459.31 g/mol
LogP5.85
Rot. Bonds

About 21,22-dihydroporphyrin;iron;phenol

21,22-dihydroporphyrin;iron;phenol (PubChem CID 175513921) has the molecular formula C26H19FeN4O- and a molecular weight of 459.31 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;iron;phenol.

Molecular Properties

Compound Name21,22-dihydroporphyrin;iron;phenol
PubChem CID175513921
Molecular FormulaC26H19FeN4O-
Molecular Weight459.31 g/mol
Exact Mass459.09
IUPAC Name21,22-dihydroporphyrin;iron;phenol
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.[Fe]
InChIInChI=1S/C20H14N4.C6H5O.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-6-4-2-1-3-5-6;/h1-12,21-22H;2-5,7H;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyLMKHUYFKQIXPLW-IAULSPAKSA-N
XLogP5.85
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;iron;phenol?
The IUPAC name of 21,22-dihydroporphyrin;iron;phenol (CID 175513921) is 21,22-dihydroporphyrin;iron;phenol.
What is the SMILES notation for 21,22-dihydroporphyrin;iron;phenol?
The canonical SMILES for 21,22-dihydroporphyrin;iron;phenol is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Oc1cc[c-]cc1.[Fe].
What is the InChIKey of 21,22-dihydroporphyrin;iron;phenol?
The InChIKey is LMKHUYFKQIXPLW-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C6H5O.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;7-6-4-2-1-3-5-6;/h1-12,21-22H;2-5,7H;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of 21,22-dihydroporphyrin;iron;phenol?
21,22-dihydroporphyrin;iron;phenol has a molecular weight of 459.31 g/mol, XLogP of 5.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;iron;phenol is sourced from PubChem (CID 175513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).