[4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C76H103N5O2 — CID 102518296

About [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

[4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 102518296) has the molecular formula C76H103N5O2 and a molecular weight of 1118.69 g/mol. Its IUPAC name is [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

• Compound Name: [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
• PubChem CID: 102518296
• Molecular Formula: C76H103N5O2
• Molecular Weight: 1118.69 g/mol
• Exact Mass: 1117.81
• IUPAC Name: [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
• SMILES: CCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(-c3ccc(COC(=O)c4ccc(N5CC6C7CCC(C7)C6C5)cc4)cc3)c3ccc([nH]3)c(CCCCCCCCCCC)c3nc1C=C3)C=C2
• InChI: InChI=1S/C76H103N5O2/c1-4-7-10-13-16-19-22-25-28-31-62-67-44-46-69(77-67)63(32-29-26-23-20-17-14-11-8-5-2)71-48-50-73(79-71)75(74-51-49-72(80-74)64(70-47-45-68(62)78-70)33-30-27-24-21-18-15-12-9-6-3)57-36-34-56(35-37-57)55-83-76(82)58-40-42-61(43-41-58)81-53-65-59-38-39-60(52-59)66(65)54-81/h34-37,40-51,59-60,65-66,79-80H,4-33,38-39,52-55H2,1-3H3/b67-62-,68-62-,69-63-,70-64-,71-63-,72-64-,75-73-,75-74-
• InChIKey: FZLDRMSNLQWSCO-DMTHJGSYSA-N
• XLogP: 21.38
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.69
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?

The IUPAC name of [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 102518296) is [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

What is the SMILES notation for [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?

The canonical SMILES for [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is CCCCCCCCCCCc1c2nc(c(CCCCCCCCCCC)c3ccc([nH]3)c(-c3ccc(COC(=O)c4ccc(N5CC6C7CCC(C7)C6C5)cc4)cc3)c3ccc([nH]3)c(CCCCCCCCCCC)c3nc1C=C3)C=C2.

What is the InChIKey of [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?

The InChIKey is FZLDRMSNLQWSCO-DMTHJGSYSA-N. The full InChI is InChI=1S/C76H103N5O2/c1-4-7-10-13-16-19-22-25-28-31-62-67-44-46-69(77-67)63(32-29-26-23-20-17-14-11-8-5-2)71-48-50-73(79-71)75(74-51-49-72(80-74)64(70-47-45-68(62)78-70)33-30-27-24-21-18-15-12-9-6-3)57-36-34-56(35-37-57)55-83-76(82)58-40-42-61(43-41-58)81-53-65-59-38-39-60(52-59)66(65)54-81/h34-37,40-51,59-60,65-66,79-80H,4-33,38-39,52-55H2,1-3H3/b67-62-,68-62-,69-63-,70-64-,71-63-,72-64-,75-73-,75-74-.

What are the key properties of [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?

[4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 1118.69 g/mol, XLogP of 21.38, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10,15,20-tri(undecyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl 4-(4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 102518296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).