3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid

C60H84N4O2 — CID 155899098

About 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid

3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid (PubChem CID 155899098) has the molecular formula C60H84N4O2 and a molecular weight of 893.36 g/mol. Its IUPAC name is 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid
• PubChem CID: 155899098
• Molecular Formula: C60H84N4O2
• Molecular Weight: 893.36 g/mol
• Exact Mass: 892.66
• IUPAC Name: 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid
• SMILES: CCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCC)c3ccc(cc4nc1C(c1cccc(C(=O)O)c1)=C4)[nH]3)C=C2
• InChI: InChI=1S/C60H84N4O2/c1-4-7-10-13-16-19-22-25-28-34-50-54-38-37-48(61-54)44-49-45-53(46-32-31-33-47(43-46)60(65)66)59(62-49)52(36-30-27-24-21-18-15-12-9-6-3)58-42-41-57(64-58)51(56-40-39-55(50)63-56)35-29-26-23-20-17-14-11-8-5-2/h31-33,37-45,61,63H,4-30,34-36H2,1-3H3,(H,65,66)/b48-44-,49-44-,54-50-,55-50-,56-51-,57-51-,58-52-,59-52-
• InChIKey: OCLGKZSKUMVIAI-YZNRWCIISA-N
• XLogP: 17.99
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.36
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid?

The IUPAC name of 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid (CID 155899098) is 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid.

What is the SMILES notation for 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid?

The canonical SMILES for 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid is CCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCC)c3ccc(cc4nc1C(c1cccc(C(=O)O)c1)=C4)[nH]3)C=C2.

What is the InChIKey of 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid?

The InChIKey is OCLGKZSKUMVIAI-YZNRWCIISA-N. The full InChI is InChI=1S/C60H84N4O2/c1-4-7-10-13-16-19-22-25-28-34-50-54-38-37-48(61-54)44-49-45-53(46-32-31-33-47(43-46)60(65)66)59(62-49)52(36-30-27-24-21-18-15-12-9-6-3)58-42-41-57(64-58)51(56-40-39-55(50)63-56)35-29-26-23-20-17-14-11-8-5-2/h31-33,37-45,61,63H,4-30,34-36H2,1-3H3,(H,65,66)/b48-44-,49-44-,54-50-,55-50-,56-51-,57-51-,58-52-,59-52-.

What are the key properties of 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid?

3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid has a molecular weight of 893.36 g/mol, XLogP of 17.99, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10,15,20-tri(undecyl)-22,23-dihydroporphyrin-2-yl]benzoic acid is sourced from PubChem (CID 155899098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).