ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate

C112H78F16N20O16 — CID 102522656

About ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate

ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate (PubChem CID 102522656) has the molecular formula C112H78F16N20O16 and a molecular weight of 2263.95 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate
• PubChem CID: 102522656
• Molecular Formula: C112H78F16N20O16
• Molecular Weight: 2263.95 g/mol
• Exact Mass: 2262.56
• IUPAC Name: ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(CC)c2ccc(-n3cc(COc4c(F)c(F)c(-c5c6nc(c(-c7c(F)c(F)c(OCc8cn(-c9ccc%10c(c9)c(=O)c(C(=O)OCC)cn%10CC)nn8)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(OCc8cn(-c9ccc%10c(c9)c(=O)c(C(=O)OCC)cn%10CC)nn8)c(F)c7F)c7nc(c(-c8c(F)c(F)c(OCc9cn(-c%10ccc%11c(c%10)c(=O)c(C(=O)OCC)cn%11CC)nn9)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O
• InChI: InChI=1S/C112H78F16N20O16/c1-9-141-41-61(109(153)157-13-5)101(149)57-33-53(17-29-73(57)141)145-37-49(133-137-145)45-161-105-93(121)85(113)81(86(114)94(105)122)77-65-21-23-67(129-65)78(82-87(115)95(123)106(96(124)88(82)116)162-46-50-38-146(138-134-50)54-18-30-74-58(34-54)102(150)62(42-142(74)10-2)110(154)158-14-6)69-25-27-71(131-69)80(84-91(119)99(127)108(100(128)92(84)120)164-48-52-40-148(140-136-52)56-20-32-76-60(36-56)104(152)64(44-144(76)12-4)112(156)160-16-8)72-28-26-70(132-72)79(68-24-22-66(77)130-68)83-89(117)97(125)107(98(126)90(83)118)163-47-51-39-147(139-135-51)55-19-31-75-59(35-55)103(151)63(43-143(75)11-3)111(155)159-15-7/h17-44,129,132H,9-16,45-48H2,1-8H3/b77-65+,77-66+,78-67+,78-69+,79-68+,79-70+,80-71+,80-72+
• InChIKey: OMSHCGORSSDEQH-FBBVYTCNSA-N
• XLogP: 20.23
• TPSA: 410.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.95
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate (CID 102522656) is ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(-n3cc(COc4c(F)c(F)c(-c5c6nc(c(-c7c(F)c(F)c(OCc8cn(-c9ccc%10c(c9)c(=O)c(C(=O)OCC)cn%10CC)nn8)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(OCc8cn(-c9ccc%10c(c9)c(=O)c(C(=O)OCC)cn%10CC)nn8)c(F)c7F)c7nc(c(-c8c(F)c(F)c(OCc9cn(-c%10ccc%11c(c%10)c(=O)c(C(=O)OCC)cn%11CC)nn9)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O.

What is the InChIKey of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?

The InChIKey is OMSHCGORSSDEQH-FBBVYTCNSA-N. The full InChI is InChI=1S/C112H78F16N20O16/c1-9-141-41-61(109(153)157-13-5)101(149)57-33-53(17-29-73(57)141)145-37-49(133-137-145)45-161-105-93(121)85(113)81(86(114)94(105)122)77-65-21-23-67(129-65)78(82-87(115)95(123)106(96(124)88(82)116)162-46-50-38-146(138-134-50)54-18-30-74-58(34-54)102(150)62(42-142(74)10-2)110(154)158-14-6)69-25-27-71(131-69)80(84-91(119)99(127)108(100(128)92(84)120)164-48-52-40-148(140-136-52)56-20-32-76-60(36-56)104(152)64(44-144(76)12-4)112(156)160-16-8)72-28-26-70(132-72)79(68-24-22-66(77)130-68)83-89(117)97(125)107(98(126)90(83)118)163-47-51-39-147(139-135-51)55-19-31-75-59(35-55)103(151)63(43-143(75)11-3)111(155)159-15-7/h17-44,129,132H,9-16,45-48H2,1-8H3/b77-65+,77-66+,78-67+,78-69+,79-68+,79-70+,80-71+,80-72+.

What are the key properties of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?

ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate has a molecular weight of 2263.95 g/mol, XLogP of 20.23, 32 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 102522656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).