ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate

C75H83N5O2 — CID 101169681

About ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate

ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate (PubChem CID 101169681) has the molecular formula C75H83N5O2 and a molecular weight of 1086.52 g/mol. Its IUPAC name is ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
• PubChem CID: 101169681
• Molecular Formula: C75H83N5O2
• Molecular Weight: 1086.52 g/mol
• Exact Mass: 1085.65
• IUPAC Name: ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C#Cc2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(C#Cc4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C75H83N5O2/c1-4-7-9-11-13-15-17-19-21-29-55-80(56-30-22-20-18-16-14-12-10-8-5-2)62-43-37-58(38-44-62)40-46-64-67-49-53-71(78-67)73(59-31-25-23-26-32-59)69-51-47-65(76-69)63(45-39-57-35-41-61(42-36-57)75(81)82-6-3)66-48-52-70(77-66)74(60-33-27-24-28-34-60)72-54-50-68(64)79-72/h23-28,31-38,41-44,47-54,78-79H,4-22,29-30,55-56H2,1-3H3/b65-63-,66-63-,67-64-,68-64-,73-69-,73-71-,74-70-,74-72-
• InChIKey: FJZHGDHALSYEMS-IKDAIQMMSA-N
• XLogP: 19.61
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.52
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate?

The IUPAC name of ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate (CID 101169681) is ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate.

What is the SMILES notation for ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate?

The canonical SMILES for ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C#Cc2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(C#Cc4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate?

The InChIKey is FJZHGDHALSYEMS-IKDAIQMMSA-N. The full InChI is InChI=1S/C75H83N5O2/c1-4-7-9-11-13-15-17-19-21-29-55-80(56-30-22-20-18-16-14-12-10-8-5-2)62-43-37-58(38-44-62)40-46-64-67-49-53-71(78-67)73(59-31-25-23-26-32-59)69-51-47-65(76-69)63(45-39-57-35-41-61(42-36-57)75(81)82-6-3)66-48-52-70(77-66)74(60-33-27-24-28-34-60)72-54-50-68(64)79-72/h23-28,31-38,41-44,47-54,78-79H,4-22,29-30,55-56H2,1-3H3/b65-63-,66-63-,67-64-,68-64-,73-69-,73-71-,74-70-,74-72-.

What are the key properties of ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate?

ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate has a molecular weight of 1086.52 g/mol, XLogP of 19.61, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate is sourced from PubChem (CID 101169681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).