4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline

C46H52N6O2 — CID 70149004

About 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline

4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline (PubChem CID 70149004) has the molecular formula C46H52N6O2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline.

Molecular Properties

• Compound Name: 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
• PubChem CID: 70149004
• Molecular Formula: C46H52N6O2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.42
• IUPAC Name: 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCCOc1ccc(N)cc1)C(CCCOc1ccc(N)cc1)=C4C)c(C)c3CC
• InChI: InChI=1S/C46H52N6O2/c1-7-35-27(3)39-23-40-29(5)37(11-9-21-53-33-17-13-31(47)14-18-33)45(51-40)26-46-38(12-10-22-54-34-19-15-32(48)16-20-34)30(6)42(52-46)25-44-36(8-2)28(4)41(50-44)24-43(35)49-39/h13-20,23-26,49-50H,7-12,21-22,47-48H2,1-6H3/b39-23-,40-23-,41-24-,42-25-,43-24-,44-25-,45-26-,46-26-
• InChIKey: MCPCLNVFDZHTTI-JBMZJBMDSA-N
• XLogP: 10.80
• TPSA: 127.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline?

The IUPAC name of 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline (CID 70149004) is 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline.

What is the SMILES notation for 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline?

The canonical SMILES for 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline is CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCCOc1ccc(N)cc1)C(CCCOc1ccc(N)cc1)=C4C)c(C)c3CC.

What is the InChIKey of 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline?

The InChIKey is MCPCLNVFDZHTTI-JBMZJBMDSA-N. The full InChI is InChI=1S/C46H52N6O2/c1-7-35-27(3)39-23-40-29(5)37(11-9-21-53-33-17-13-31(47)14-18-33)45(51-40)26-46-38(12-10-22-54-34-19-15-32(48)16-20-34)30(6)42(52-46)25-44-36(8-2)28(4)41(50-44)24-43(35)49-39/h13-20,23-26,49-50H,7-12,21-22,47-48H2,1-6H3/b39-23-,40-23-,41-24-,42-25-,43-24-,44-25-,45-26-,46-26-.

What are the key properties of 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline?

4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline has a molecular weight of 720.96 g/mol, XLogP of 10.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline is sourced from PubChem (CID 70149004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).