azane;21,22-dihydroporphyrin;iron

C20H17FeN5 — CID 175545548

IUPACazane;21,22-dihydroporphyrin;iron
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.N.[Fe]
InChIInChI=1S/C20H14N4.Fe.H3N/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;;/h1-12,21-22H;;1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyMFLJNVQTOALBGU-IAULSPAKSA-N
MW383.24 g/mol
LogP4.82
Rot. Bonds

About azane;21,22-dihydroporphyrin;iron

azane;21,22-dihydroporphyrin;iron (PubChem CID 175545548) has the molecular formula C20H17FeN5 and a molecular weight of 383.24 g/mol. Its IUPAC name is azane;21,22-dihydroporphyrin;iron.

Molecular Properties

Compound Nameazane;21,22-dihydroporphyrin;iron
PubChem CID175545548
Molecular FormulaC20H17FeN5
Molecular Weight383.24 g/mol
Exact Mass383.08
IUPAC Nameazane;21,22-dihydroporphyrin;iron
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.N.[Fe]
InChIInChI=1S/C20H14N4.Fe.H3N/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;;/h1-12,21-22H;;1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyMFLJNVQTOALBGU-IAULSPAKSA-N
XLogP4.82
TPSA92.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 azane;21,22-dihydroporphyrin;iron?
The IUPAC name of azane;21,22-dihydroporphyrin;iron (CID 175545548) is azane;21,22-dihydroporphyrin;iron.
What is the SMILES notation for azane;21,22-dihydroporphyrin;iron?
The canonical SMILES for azane;21,22-dihydroporphyrin;iron is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.N.[Fe].
What is the InChIKey of azane;21,22-dihydroporphyrin;iron?
The InChIKey is MFLJNVQTOALBGU-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.Fe.H3N/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;;/h1-12,21-22H;;1H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of azane;21,22-dihydroporphyrin;iron?
azane;21,22-dihydroporphyrin;iron has a molecular weight of 383.24 g/mol, XLogP of 4.82, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;21,22-dihydroporphyrin;iron is sourced from PubChem (CID 175545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).