5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

C49H41IN6O4 — CID 137274124

About 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 137274124) has the molecular formula C49H41IN6O4 and a molecular weight of 904.81 g/mol. Its IUPAC name is 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
• PubChem CID: 137274124
• Molecular Formula: C49H41IN6O4
• Molecular Weight: 904.81 g/mol
• Exact Mass: 904.22
• IUPAC Name: 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
• SMILES: COCCOCCOCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C49H41IN6O4/c1-57-26-27-58-28-29-59-30-31-60-37-8-4-33(5-9-37)47-40-12-16-44(55-40)48(34-18-22-51-23-19-34)42-14-10-38(53-42)46(32-2-6-36(50)7-3-32)39-11-15-43(54-39)49(35-20-24-52-25-21-35)45-17-13-41(47)56-45/h2-25,53,56H,26-31H2,1H3/b46-38-,46-39-,47-40-,47-41-,48-42-,48-44-,49-43-,49-45-
• InChIKey: FBDSKUGJMRDBPH-HTVDRVQMSA-N
• XLogP: 10.78
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.81
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The IUPAC name of 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 137274124) is 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is COCCOCCOCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

The InChIKey is FBDSKUGJMRDBPH-HTVDRVQMSA-N. The full InChI is InChI=1S/C49H41IN6O4/c1-57-26-27-58-28-29-59-30-31-60-37-8-4-33(5-9-37)47-40-12-16-44(55-40)48(34-18-22-51-23-19-34)42-14-10-38(53-42)46(32-2-6-36(50)7-3-32)39-11-15-43(54-39)49(35-20-24-52-25-21-35)45-17-13-41(47)56-45/h2-25,53,56H,26-31H2,1H3/b46-38-,46-39-,47-40-,47-41-,48-42-,48-44-,49-43-,49-45-.

What are the key properties of 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?

5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 904.81 g/mol, XLogP of 10.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).