iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C56H52FeN4O2 — CID 139067780

IUPACiron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESC1CCOC1.C1CCOC1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.[Fe]
InChIInChI=1S/C48H36N4.2C4H8O.Fe/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*1-2-4-5-3-1;/h5-28H,1-4H3;2*1-4H2;
InChIKeyQVUHLFWAMWNVIJ-UHFFFAOYSA-N
MW868.90 g/mol
LogP10.73
Rot. Bonds4

About iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139067780) has the molecular formula C56H52FeN4O2 and a molecular weight of 868.90 g/mol. Its IUPAC name is iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

Compound Nameiron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
PubChem CID139067780
Molecular FormulaC56H52FeN4O2
Molecular Weight868.90 g/mol
Exact Mass868.34
IUPAC Nameiron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESC1CCOC1.C1CCOC1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.[Fe]
InChIInChI=1S/C48H36N4.2C4H8O.Fe/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*1-2-4-5-3-1;/h5-28H,1-4H3;2*1-4H2;
InChIKeyQVUHLFWAMWNVIJ-UHFFFAOYSA-N
XLogP10.73
TPSA74.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.90
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The IUPAC name of iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139067780) is iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.
What is the SMILES notation for iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The canonical SMILES for iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is C1CCOC1.C1CCOC1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.[Fe].
What is the InChIKey of iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The InChIKey is QVUHLFWAMWNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4.2C4H8O.Fe/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*1-2-4-5-3-1;/h5-28H,1-4H3;2*1-4H2;.
What are the key properties of iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 868.90 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;oxolane;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139067780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).