N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide

C51H44N6O3 — CID 135449311

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide (PubChem CID 135449311) has the molecular formula C51H44N6O3 and a molecular weight of 788.95 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
• PubChem CID: 135449311
• Molecular Formula: C51H44N6O3
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.35
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C51H44N6O3/c52-28-30-59-32-33-60-31-29-53-51(58)38-18-16-37(17-19-38)50-45-26-24-43(56-45)48(35-12-6-2-7-13-35)41-22-20-39(54-41)47(34-10-4-1-5-11-34)40-21-23-42(55-40)49(36-14-8-3-9-15-36)44-25-27-46(50)57-44/h1-27,54,57H,28-33,52H2,(H,53,58)/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
• InChIKey: QNRKUNADIHSXGM-VZQFQVGISA-N
• XLogP: 10.05
• TPSA: 130.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide (CID 135449311) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide is NCCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?

The InChIKey is QNRKUNADIHSXGM-VZQFQVGISA-N. The full InChI is InChI=1S/C51H44N6O3/c52-28-30-59-32-33-60-31-29-53-51(58)38-18-16-37(17-19-38)50-45-26-24-43(56-45)48(35-12-6-2-7-13-35)41-22-20-39(54-41)47(34-10-4-1-5-11-34)40-21-23-42(55-40)49(36-14-8-3-9-15-36)44-25-27-46(50)57-44/h1-27,54,57H,28-33,52H2,(H,53,58)/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide has a molecular weight of 788.95 g/mol, XLogP of 10.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide is sourced from PubChem (CID 135449311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).