iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin

C57H45FeN5O4 — CID 174836981

IUPACiron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1.[Fe].c1ccc2ncccc2c1
InChIInChI=1S/C48H38N4O4.C9H7N.Fe/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38;1-2-6-9-8(4-1)5-3-7-10-9;/h5-29,49H,1-4H3;1-7H;/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-;;
InChIKeyGWSHNPVVGHODIF-YZORUBEWSA-N
MW919.86 g/mol
LogP13.39
Rot. Bonds8

About iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin

iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin (PubChem CID 174836981) has the molecular formula C57H45FeN5O4 and a molecular weight of 919.86 g/mol. Its IUPAC name is iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin.

Molecular Properties

Compound Nameiron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
PubChem CID174836981
Molecular FormulaC57H45FeN5O4
Molecular Weight919.86 g/mol
Exact Mass919.28
IUPAC Nameiron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1.[Fe].c1ccc2ncccc2c1
InChIInChI=1S/C48H38N4O4.C9H7N.Fe/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38;1-2-6-9-8(4-1)5-3-7-10-9;/h5-29,49H,1-4H3;1-7H;/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-;;
InChIKeyGWSHNPVVGHODIF-YZORUBEWSA-N
XLogP13.39
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.86
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The IUPAC name of iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin (CID 174836981) is iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin.
What is the SMILES notation for iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The canonical SMILES for iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin is COc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1.[Fe].c1ccc2ncccc2c1.
What is the InChIKey of iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The InChIKey is GWSHNPVVGHODIF-YZORUBEWSA-N. The full InChI is InChI=1S/C48H38N4O4.C9H7N.Fe/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38;1-2-6-9-8(4-1)5-3-7-10-9;/h5-29,49H,1-4H3;1-7H;/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-;;.
What are the key properties of iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin has a molecular weight of 919.86 g/mol, XLogP of 13.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;quinoline;10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin is sourced from PubChem (CID 174836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).