iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide

C44H28FeN4 — CID 636234

IUPACiron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Fe+2]
InChIInChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyZWYCMWUUWAFXIA-DAJBKUBHSA-N
MW668.58 g/mol
LogP10.58
Rot. Bonds4

About iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide

iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 636234) has the molecular formula C44H28FeN4 and a molecular weight of 668.58 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID636234
Molecular FormulaC44H28FeN4
Molecular Weight668.58 g/mol
Exact Mass668.17
IUPAC Nameiron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Fe+2]
InChIInChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyZWYCMWUUWAFXIA-DAJBKUBHSA-N
XLogP10.58
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 636234) is iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is ZWYCMWUUWAFXIA-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 668.58 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 636234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).