iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C47H36FeN4O4 — CID 175729519

About iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 175729519) has the molecular formula C47H36FeN4O4 and a molecular weight of 776.67 g/mol. Its IUPAC name is iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

• Compound Name: iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• PubChem CID: 175729519
• Molecular Formula: C47H36FeN4O4
• Molecular Weight: 776.67 g/mol
• Exact Mass: 776.21
• IUPAC Name: iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• SMILES: COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Fe]
• InChI: InChI=1S/C47H36N4O4.Fe/c1-53-33-14-6-29(7-15-33)45-38-22-20-36(48-38)44(28-4-12-32(52)13-5-28)37-21-23-39(49-37)46(30-8-16-34(54-2)17-9-30)41-25-27-43(51-41)47(42-26-24-40(45)50-42)31-10-18-35(55-3)19-11-31;/h4-27,48,51-52H,1-3H3;/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
• InChIKey: QXLFBUXTXOJDEF-RUNSENEXSA-N
• XLogP: 11.05
• TPSA: 105.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.67
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The IUPAC name of iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 175729519) is iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

What is the SMILES notation for iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The canonical SMILES for iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Fe].

What is the InChIKey of iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The InChIKey is QXLFBUXTXOJDEF-RUNSENEXSA-N. The full InChI is InChI=1S/C47H36N4O4.Fe/c1-53-33-14-6-29(7-15-33)45-38-22-20-36(48-38)44(28-4-12-32(52)13-5-28)37-21-23-39(49-37)46(30-8-16-34(54-2)17-9-30)41-25-27-43(51-41)47(42-26-24-40(45)50-42)31-10-18-35(55-3)19-11-31;/h4-27,48,51-52H,1-3H3;/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;.

What are the key properties of iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 776.67 g/mol, XLogP of 11.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 175729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).