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

C76H90N8O4 — CID 136810655

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

N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide (PubChem CID 136810655) has the molecular formula C76H90N8O4 and a molecular weight of 1179.61 g/mol. Its IUPAC name is N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide.

Molecular Properties

• Compound Name: N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
• PubChem CID: 136810655
• Molecular Formula: C76H90N8O4
• Molecular Weight: 1179.61 g/mol
• Exact Mass: 1178.71
• IUPAC Name: N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
• SMILES: CCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C76H90N8O4/c1-5-9-13-17-21-25-69(85)77-57-37-29-53(30-38-57)73-61-45-47-63(81-61)74(54-31-39-58(40-32-54)78-70(86)26-22-18-14-10-6-2)65-49-51-67(83-65)76(56-35-43-60(44-36-56)80-72(88)28-24-20-16-12-8-4)68-52-50-66(84-68)75(64-48-46-62(73)82-64)55-33-41-59(42-34-55)79-71(87)27-23-19-15-11-7-3/h29-52,81,84H,5-28H2,1-4H3,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-
• InChIKey: VMVLLRGKRSVNTD-IAPFGHMISA-N
• XLogP: 20.52
• TPSA: 173.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.61
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	6
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-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide?

The IUPAC name of N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide (CID 136810655) is N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide.

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

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

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

The InChIKey is VMVLLRGKRSVNTD-IAPFGHMISA-N. The full InChI is InChI=1S/C76H90N8O4/c1-5-9-13-17-21-25-69(85)77-57-37-29-53(30-38-57)73-61-45-47-63(81-61)74(54-31-39-58(40-32-54)78-70(86)26-22-18-14-10-6-2)65-49-51-67(83-65)76(56-35-43-60(44-36-56)80-72(88)28-24-20-16-12-8-4)68-52-50-66(84-68)75(64-48-46-62(73)82-64)55-33-41-59(42-34-55)79-71(87)27-23-19-15-11-7-3/h29-52,81,84H,5-28H2,1-4H3,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-.

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

N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide has a molecular weight of 1179.61 g/mol, XLogP of 20.52, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide is sourced from PubChem (CID 136810655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).