8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide

C76H94N12O4 — CID 135542396

About 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide

8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide (PubChem CID 135542396) has the molecular formula C76H94N12O4 and a molecular weight of 1239.67 g/mol. Its IUPAC name is 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide.

Molecular Properties

• Compound Name: 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
• PubChem CID: 135542396
• Molecular Formula: C76H94N12O4
• Molecular Weight: 1239.67 g/mol
• Exact Mass: 1238.75
• IUPAC Name: 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
• SMILES: NCCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCCN)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCCN)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C76H94N12O4/c77-49-17-9-1-5-13-21-69(89)81-57-33-25-53(26-34-57)73-61-41-43-63(85-61)74(54-27-35-58(36-28-54)82-70(90)22-14-6-2-10-18-50-78)65-45-47-67(87-65)76(56-31-39-60(40-32-56)84-72(92)24-16-8-4-12-20-52-80)68-48-46-66(88-68)75(64-44-42-62(73)86-64)55-29-37-59(38-30-55)83-71(91)23-15-7-3-11-19-51-79/h25-48,85,88H,1-24,49-52,77-80H2,(H,81,89)(H,82,90)(H,83,91)(H,84,92)/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-
• InChIKey: ZJMFAFIXUMRMOX-IAPFGHMISA-N
• XLogP: 16.27
• TPSA: 277.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.67
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide?

The IUPAC name of 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide (CID 135542396) is 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide.

What is the SMILES notation for 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide?

The canonical SMILES for 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide is NCCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCCN)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCCN)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide?

The InChIKey is ZJMFAFIXUMRMOX-IAPFGHMISA-N. The full InChI is InChI=1S/C76H94N12O4/c77-49-17-9-1-5-13-21-69(89)81-57-33-25-53(26-34-57)73-61-41-43-63(85-61)74(54-27-35-58(36-28-54)82-70(90)22-14-6-2-10-18-50-78)65-45-47-67(87-65)76(56-31-39-60(40-32-56)84-72(92)24-16-8-4-12-20-52-80)68-48-46-66(88-68)75(64-44-42-62(73)86-64)55-29-37-59(38-30-55)83-71(91)23-15-7-3-11-19-51-79/h25-48,85,88H,1-24,49-52,77-80H2,(H,81,89)(H,82,90)(H,83,91)(H,84,92)/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-.

What are the key properties of 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide?

8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide has a molecular weight of 1239.67 g/mol, XLogP of 16.27, 36 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide is sourced from PubChem (CID 135542396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).