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

C52H30FeN4 — CID 87275262

IUPACiron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin
SMILESC#Cc1ccc(-c2c(-c3ccc(C#C)cc3)c3c(-c4ccc(C#C)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C#C)cc2)C=C6)[nH]5)C=C4)cc1.[Fe]
InChIInChI=1S/C52H30N4.Fe/c1-5-34-9-17-38(18-10-34)49-47-30-27-44(55-47)32-43-24-23-41(53-43)31-42-25-26-45(54-42)33-48-50(39-19-11-35(6-2)12-20-39)51(40-21-13-36(7-3)14-22-40)52(49)56(48)46-28-15-37(8-4)16-29-46;/h1-4,9-33,53H;/b41-31-,42-31-,43-32-,44-32-,45-33-,48-33-,49-47-,52-49-;
InChIKeyRYZBBYHGBRYYJM-IZDZGFMWSA-N
MW766.68 g/mol
LogP11.04
Rot. Bonds4

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

iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin (PubChem CID 87275262) has the molecular formula C52H30FeN4 and a molecular weight of 766.68 g/mol. Its IUPAC name is iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin.

Molecular Properties

Compound Nameiron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin
PubChem CID87275262
Molecular FormulaC52H30FeN4
Molecular Weight766.68 g/mol
Exact Mass766.18
IUPAC Nameiron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin
SMILESC#Cc1ccc(-c2c(-c3ccc(C#C)cc3)c3c(-c4ccc(C#C)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C#C)cc2)C=C6)[nH]5)C=C4)cc1.[Fe]
InChIInChI=1S/C52H30N4.Fe/c1-5-34-9-17-38(18-10-34)49-47-30-27-44(55-47)32-43-24-23-41(53-43)31-42-25-26-45(54-42)33-48-50(39-19-11-35(6-2)12-20-39)51(40-21-13-36(7-3)14-22-40)52(49)56(48)46-28-15-37(8-4)16-29-46;/h1-4,9-33,53H;/b41-31-,42-31-,43-32-,44-32-,45-33-,48-33-,49-47-,52-49-;
InChIKeyRYZBBYHGBRYYJM-IZDZGFMWSA-N
XLogP11.04
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin?
The IUPAC name of iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin (CID 87275262) is iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin.
What is the SMILES notation for iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin?
The canonical SMILES for iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin is C#Cc1ccc(-c2c(-c3ccc(C#C)cc3)c3c(-c4ccc(C#C)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(C#C)cc2)C=C6)[nH]5)C=C4)cc1.[Fe].
What is the InChIKey of iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin?
The InChIKey is RYZBBYHGBRYYJM-IZDZGFMWSA-N. The full InChI is InChI=1S/C52H30N4.Fe/c1-5-34-9-17-38(18-10-34)49-47-30-27-44(55-47)32-43-24-23-41(53-43)31-42-25-26-45(54-42)33-48-50(39-19-11-35(6-2)12-20-39)51(40-21-13-36(7-3)14-22-40)52(49)56(48)46-28-15-37(8-4)16-29-46;/h1-4,9-33,53H;/b41-31-,42-31-,43-32-,44-32-,45-33-,48-33-,49-47-,52-49-;.
What are the key properties of iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin?
iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin has a molecular weight of 766.68 g/mol, XLogP of 11.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;10,12,13,23-tetrakis(4-ethynylphenyl)-21H-porphyrin is sourced from PubChem (CID 87275262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).