3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

C68H74N8O8 — CID 135488197

About 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate

3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135488197) has the molecular formula C68H74N8O8 and a molecular weight of 1131.39 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 135488197
• Molecular Formula: C68H74N8O8
• Molecular Weight: 1131.39 g/mol
• Exact Mass: 1130.56
• IUPAC Name: 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: CN(C)CCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCN(C)C)cc4)c4nc(c(-c5ccc(C(=O)OCCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C68H74N8O8/c1-73(2)37-9-41-81-65(77)49-21-13-45(14-22-49)61-53-29-31-55(69-53)62(46-15-23-50(24-16-46)66(78)82-42-10-38-74(3)4)57-33-35-59(71-57)64(48-19-27-52(28-20-48)68(80)84-44-12-40-76(7)8)60-36-34-58(72-60)63(56-32-30-54(61)70-56)47-17-25-51(26-18-47)67(79)83-43-11-39-75(5)6/h13-36,69,72H,9-12,37-44H2,1-8H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
• InChIKey: UVJPBPVGIINYCZ-WJVFOVLXSA-N
• XLogP: 11.76
• TPSA: 175.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.39
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 135488197) is 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is CN(C)CCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCN(C)C)cc4)c4nc(c(-c5ccc(C(=O)OCCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is UVJPBPVGIINYCZ-WJVFOVLXSA-N. The full InChI is InChI=1S/C68H74N8O8/c1-73(2)37-9-41-81-65(77)49-21-13-45(14-22-49)61-53-29-31-55(69-53)62(46-15-23-50(24-16-46)66(78)82-42-10-38-74(3)4)57-33-35-59(71-57)64(48-19-27-52(28-20-48)68(80)84-44-12-40-76(7)8)60-36-34-58(72-60)63(56-32-30-54(61)70-56)47-17-25-51(26-18-47)67(79)83-43-11-39-75(5)6/h13-36,69,72H,9-12,37-44H2,1-8H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.

What are the key properties of 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate?

3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1131.39 g/mol, XLogP of 11.76, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).