2-iodo-21,22-dihydroporphyrin;iron

C20H13FeIN4 — CID 175161972

IUPAC2-iodo-21,22-dihydroporphyrin;iron
SMILESIc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe]
InChIInChI=1S/C20H13IN4.Fe/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18;/h1-11,23,25H;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-;
InChIKeyNCWUGKQXEUKQMQ-MDYQAFGWSA-N
MW492.10 g/mol
LogP5.26
Rot. Bonds

About 2-iodo-21,22-dihydroporphyrin;iron

2-iodo-21,22-dihydroporphyrin;iron (PubChem CID 175161972) has the molecular formula C20H13FeIN4 and a molecular weight of 492.10 g/mol. Its IUPAC name is 2-iodo-21,22-dihydroporphyrin;iron.

Molecular Properties

Compound Name2-iodo-21,22-dihydroporphyrin;iron
PubChem CID175161972
Molecular FormulaC20H13FeIN4
Molecular Weight492.10 g/mol
Exact Mass491.95
IUPAC Name2-iodo-21,22-dihydroporphyrin;iron
SMILESIc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe]
InChIInChI=1S/C20H13IN4.Fe/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18;/h1-11,23,25H;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-;
InChIKeyNCWUGKQXEUKQMQ-MDYQAFGWSA-N
XLogP5.26
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.10
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-21,22-dihydroporphyrin;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-deuterio-2-iodo-21,22-dihydroporphyrin
CID 154422846
CID 175757831
CID 175757831
azane;21,22-dihydroporphyrin;iron
CID 175545548
zinc 21,22-dihydroporphyrin
CID 21123910
21,22-dihydroporphyrin;ethene
CID 158658158
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;zinc
CID 175189190
10-iodo-21,22-dihydroporphyrin
CID 173057969
21,23-dihydroporphyrin;trihydrochloride
CID 172691359

Frequently Asked Questions

What is the IUPAC name of 2-iodo-21,22-dihydroporphyrin;iron?
The IUPAC name of 2-iodo-21,22-dihydroporphyrin;iron (CID 175161972) is 2-iodo-21,22-dihydroporphyrin;iron.
What is the SMILES notation for 2-iodo-21,22-dihydroporphyrin;iron?
The canonical SMILES for 2-iodo-21,22-dihydroporphyrin;iron is Ic1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe].
What is the InChIKey of 2-iodo-21,22-dihydroporphyrin;iron?
The InChIKey is NCWUGKQXEUKQMQ-MDYQAFGWSA-N. The full InChI is InChI=1S/C20H13IN4.Fe/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18;/h1-11,23,25H;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-;.
What are the key properties of 2-iodo-21,22-dihydroporphyrin;iron?
2-iodo-21,22-dihydroporphyrin;iron has a molecular weight of 492.10 g/mol, XLogP of 5.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-21,22-dihydroporphyrin;iron is sourced from PubChem (CID 175161972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).