4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline

C48H42N8 — CID 102403895

About 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline

4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline (PubChem CID 102403895) has the molecular formula C48H42N8 and a molecular weight of 730.92 g/mol. Its IUPAC name is 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline
• PubChem CID: 102403895
• Molecular Formula: C48H42N8
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.35
• IUPAC Name: 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline
• SMILES: Nc1ccc(Cc2c3nc(c(Cc4ccc(N)cc4)c4ccc([nH]4)c(Cc4ccc(N)cc4)c4ccc([nH]4)c(Cc4ccc(N)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C48H42N8/c49-33-9-1-29(2-10-33)25-37-41-17-19-43(53-41)38(26-30-3-11-34(50)12-4-30)45-21-23-47(55-45)40(28-32-7-15-36(52)16-8-32)48-24-22-46(56-48)39(44-20-18-42(37)54-44)27-31-5-13-35(51)14-6-31/h1-24,53-54H,25-28,49-52H2/b41-37-,42-37-,43-38-,44-39-,45-38-,46-39-,47-40-,48-40-
• InChIKey: AYQVKGMBPLZBKA-ZEZJBKRTSA-N
• XLogP: 9.35
• TPSA: 161.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline?

The IUPAC name of 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline (CID 102403895) is 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline.

What is the SMILES notation for 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline?

The canonical SMILES for 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline is Nc1ccc(Cc2c3nc(c(Cc4ccc(N)cc4)c4ccc([nH]4)c(Cc4ccc(N)cc4)c4ccc([nH]4)c(Cc4ccc(N)cc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline?

The InChIKey is AYQVKGMBPLZBKA-ZEZJBKRTSA-N. The full InChI is InChI=1S/C48H42N8/c49-33-9-1-29(2-10-33)25-37-41-17-19-43(53-41)38(26-30-3-11-34(50)12-4-30)45-21-23-47(55-45)40(28-32-7-15-36(52)16-8-32)48-24-22-46(56-48)39(44-20-18-42(37)54-44)27-31-5-13-35(51)14-6-31/h1-24,53-54H,25-28,49-52H2/b41-37-,42-37-,43-38-,44-39-,45-38-,46-39-,47-40-,48-40-.

What are the key properties of 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline?

4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline has a molecular weight of 730.92 g/mol, XLogP of 9.35, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[10,15,20-tris[(4-aminophenyl)methyl]-21,24-dihydroporphyrin-5-yl]methyl]aniline is sourced from PubChem (CID 102403895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).