iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile

C48H24FeN8 — CID 11297236

IUPACiron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([n-]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C48H24N8.Fe/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24H;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyUIHLGNYCUHRJBG-NHZJRHMYSA-N
MW768.62 g/mol
LogP10.07
Rot. Bonds4

About iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile

iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile (PubChem CID 11297236) has the molecular formula C48H24FeN8 and a molecular weight of 768.62 g/mol. Its IUPAC name is iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile.

Molecular Properties

Compound Nameiron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
PubChem CID11297236
Molecular FormulaC48H24FeN8
Molecular Weight768.62 g/mol
Exact Mass768.15
IUPAC Nameiron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([n-]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C48H24N8.Fe/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24H;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyUIHLGNYCUHRJBG-NHZJRHMYSA-N
XLogP10.07
TPSA149.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.62
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 25242649
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 146014610
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187
copper 5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073185
copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
CID 154728535
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727

Frequently Asked Questions

What is the IUPAC name of iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile?
The IUPAC name of iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile (CID 11297236) is iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile.
What is the SMILES notation for iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile?
The canonical SMILES for iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile is N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([n-]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2].
What is the InChIKey of iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile?
The InChIKey is UIHLGNYCUHRJBG-NHZJRHMYSA-N. The full InChI is InChI=1S/C48H24N8.Fe/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24H;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile?
iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile has a molecular weight of 768.62 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile is sourced from PubChem (CID 11297236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).