zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C47H36N4OZn+2 — CID 135782729

About zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 135782729) has the molecular formula C47H36N4OZn+2 and a molecular weight of 738.22 g/mol. Its IUPAC name is zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
• PubChem CID: 135782729
• Molecular Formula: C47H36N4OZn+2
• Molecular Weight: 738.22 g/mol
• Exact Mass: 736.22
• IUPAC Name: zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
• SMILES: CCOCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C47H36N4O.Zn/c1-2-52-30-31-18-20-35(21-19-31)47-42-28-26-40(50-42)45(33-14-8-4-9-15-33)38-24-22-36(48-38)44(32-12-6-3-7-13-32)37-23-25-39(49-37)46(34-16-10-5-11-17-34)41-27-29-43(47)51-41;/h3-29,48,51H,2,30H2,1H3;/q;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
• InChIKey: RXKQFRWJZYTHPK-RUNSENEXSA-N
• XLogP: 11.86
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.22
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The IUPAC name of zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 135782729) is zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

What is the SMILES notation for zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The canonical SMILES for zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is CCOCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The InChIKey is RXKQFRWJZYTHPK-RUNSENEXSA-N. The full InChI is InChI=1S/C47H36N4O.Zn/c1-2-52-30-31-18-20-35(21-19-31)47-42-28-26-40(50-42)45(33-14-8-4-9-15-33)38-24-22-36(48-38)44(32-12-6-3-7-13-32)37-23-25-39(49-37)46(34-16-10-5-11-17-34)41-27-29-43(47)51-41;/h3-29,48,51H,2,30H2,1H3;/q;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;.

What are the key properties of zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 738.22 g/mol, XLogP of 11.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).