tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate

C72H48FeN6O4S — CID 11980088

IUPACtris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate
SMILESO=S(=O)([O-])[O-].[Fe+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.Fe.H2O4S/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;1-5(2,3)4/h3*1-16H;;(H2,1,2,3,4)/q;;;+2;/p-2
InChIKeyYFRQJGANAHGISR-UHFFFAOYSA-L
MW1149.13 g/mol
LogP17.01
Rot. Bonds6

About tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate

tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate (PubChem CID 11980088) has the molecular formula C72H48FeN6O4S and a molecular weight of 1149.13 g/mol. Its IUPAC name is tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate.

Molecular Properties

Compound Nametris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate
PubChem CID11980088
Molecular FormulaC72H48FeN6O4S
Molecular Weight1149.13 g/mol
Exact Mass1148.28
IUPAC Nametris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate
SMILESO=S(=O)([O-])[O-].[Fe+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.Fe.H2O4S/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;1-5(2,3)4/h3*1-16H;;(H2,1,2,3,4)/q;;;+2;/p-2
InChIKeyYFRQJGANAHGISR-UHFFFAOYSA-L
XLogP17.01
TPSA157.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.13
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate?
The IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate (CID 11980088) is tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate.
What is the SMILES notation for tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate?
The canonical SMILES for tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate is O=S(=O)([O-])[O-].[Fe+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate?
The InChIKey is YFRQJGANAHGISR-UHFFFAOYSA-L. The full InChI is InChI=1S/3C24H16N2.Fe.H2O4S/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;1-5(2,3)4/h3*1-16H;;(H2,1,2,3,4)/q;;;+2;/p-2.
What are the key properties of tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate?
tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate has a molecular weight of 1149.13 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4,7-diphenyl-1,10-phenanthroline);iron(2+);sulfate is sourced from PubChem (CID 11980088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).