3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene

C60H52FeN6O4 — CID 139132692

IUPAC3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cc1cc(C)[nH]n1.Cc1ccccc1.[Fe]
InChIInChI=1S/C48H36N4O4.C7H8.C5H8N2.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-7-5-3-2-4-6-7;1-4-3-5(2)7-6-4;/h5-28H,1-4H3;2-6H,1H3;3H,1-2H3,(H,6,7);
InChIKeyPJQKTJINHCJCCD-UHFFFAOYSA-N
MW976.96 g/mol
LogP10.96
Rot. Bonds8

About 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene

3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene (PubChem CID 139132692) has the molecular formula C60H52FeN6O4 and a molecular weight of 976.96 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene
PubChem CID139132692
Molecular FormulaC60H52FeN6O4
Molecular Weight976.96 g/mol
Exact Mass976.34
IUPAC Name3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cc1cc(C)[nH]n1.Cc1ccccc1.[Fe]
InChIInChI=1S/C48H36N4O4.C7H8.C5H8N2.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-7-5-3-2-4-6-7;1-4-3-5(2)7-6-4;/h5-28H,1-4H3;2-6H,1H3;3H,1-2H3,(H,6,7);
InChIKeyPJQKTJINHCJCCD-UHFFFAOYSA-N
XLogP10.96
TPSA122.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.96
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene (CID 139132692) is 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene is COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.Cc1cc(C)[nH]n1.Cc1ccccc1.[Fe].
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?
The InChIKey is PJQKTJINHCJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O4.C7H8.C5H8N2.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-7-5-3-2-4-6-7;1-4-3-5(2)7-6-4;/h5-28H,1-4H3;2-6H,1H3;3H,1-2H3,(H,6,7);.
What are the key properties of 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?
3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene has a molecular weight of 976.96 g/mol, XLogP of 10.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene is sourced from PubChem (CID 139132692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).