1,2,3,4,21,23-hexahydroporphyrin;iron

C20H18FeN4 — CID 70039967

IUPAC1,2,3,4,21,23-hexahydroporphyrin;iron
SMILESC1=CC2=NC1=CC1CCC(C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)N1.[Fe]
InChIInChI=1S/C20H18N4.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;/h1-6,9-12,19-21,24H,7-8H2;
InChIKeyKFUHTQWXXWKQMZ-UHFFFAOYSA-N
MW370.24 g/mol
LogP1.50
Rot. Bonds

About 1,2,3,4,21,23-hexahydroporphyrin;iron

1,2,3,4,21,23-hexahydroporphyrin;iron (PubChem CID 70039967) has the molecular formula C20H18FeN4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 1,2,3,4,21,23-hexahydroporphyrin;iron.

Molecular Properties

Compound Name1,2,3,4,21,23-hexahydroporphyrin;iron
PubChem CID70039967
Molecular FormulaC20H18FeN4
Molecular Weight370.24 g/mol
Exact Mass370.09
IUPAC Name1,2,3,4,21,23-hexahydroporphyrin;iron
SMILESC1=CC2=NC1=CC1CCC(C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)N1.[Fe]
InChIInChI=1S/C20H18N4.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;/h1-6,9-12,19-21,24H,7-8H2;
InChIKeyKFUHTQWXXWKQMZ-UHFFFAOYSA-N
XLogP1.50
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 1,2,3,4,21,23-hexahydroporphyrin;iron?
The IUPAC name of 1,2,3,4,21,23-hexahydroporphyrin;iron (CID 70039967) is 1,2,3,4,21,23-hexahydroporphyrin;iron.
What is the SMILES notation for 1,2,3,4,21,23-hexahydroporphyrin;iron?
The canonical SMILES for 1,2,3,4,21,23-hexahydroporphyrin;iron is C1=CC2=NC1=CC1CCC(C=C3C=CC(=N3)C=c3ccc([nH]3)=C2)N1.[Fe].
What is the InChIKey of 1,2,3,4,21,23-hexahydroporphyrin;iron?
The InChIKey is KFUHTQWXXWKQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4.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;/h1-6,9-12,19-21,24H,7-8H2;.
What are the key properties of 1,2,3,4,21,23-hexahydroporphyrin;iron?
1,2,3,4,21,23-hexahydroporphyrin;iron has a molecular weight of 370.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,21,23-hexahydroporphyrin;iron is sourced from PubChem (CID 70039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).