iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C28H20FeN4+2 — CID 50911488

IUPACiron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Fe+2]
InChIInChI=1S/C28H20N4.Fe/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;
InChIKeyHAPSLEZQHHAXRA-ATPSNFKJSA-N
MW468.34 g/mol
LogP0.23
Rot. Bonds

About iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 50911488) has the molecular formula C28H20FeN4+2 and a molecular weight of 468.34 g/mol. Its IUPAC name is iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Nameiron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
PubChem CID50911488
Molecular FormulaC28H20FeN4+2
Molecular Weight468.34 g/mol
Exact Mass468.10
IUPAC Nameiron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Fe+2]
InChIInChI=1S/C28H20N4.Fe/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;
InChIKeyHAPSLEZQHHAXRA-ATPSNFKJSA-N
XLogP0.23
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 50911488) is iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is C1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Fe+2].
What is the InChIKey of iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The InChIKey is HAPSLEZQHHAXRA-ATPSNFKJSA-N. The full InChI is InChI=1S/C28H20N4.Fe/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;.
What are the key properties of iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 468.34 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 50911488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).