ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate

C95H61F17N16O12 — CID 102522660

IUPACethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=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(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O
InChIInChI=1S/C95H61F17N16O12/c1-7-123-33-48(93(132)135-10-4)87(129)45-27-42(13-24-59(45)123)126-30-39(117-120-126)36-138-90-81(107)72(98)67(73(99)82(90)108)63-53-18-16-51(113-53)62(66-70(96)78(104)80(106)79(105)71(66)97)52-17-19-54(114-52)64(68-74(100)83(109)91(84(110)75(68)101)139-37-40-31-127(121-118-40)43-14-25-60-46(28-43)88(130)49(34-124(60)8-2)94(133)136-11-5)56-21-23-58(116-56)65(57-22-20-55(63)115-57)69-76(102)85(111)92(86(112)77(69)103)140-38-41-32-128(122-119-41)44-15-26-61-47(29-44)89(131)50(35-125(61)9-3)95(134)137-12-6/h13-35,113,116H,7-12,36-38H2,1-6H3/b62-51+,62-52+,63-53+,63-55+,64-54+,64-56+,65-57+,65-58+
InChIKeyAOWABPUUPCEZTG-FNQJSBKVSA-N
MW1941.60 g/mol
LogP18.70
Rot. Bonds25

About ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate

ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 102522660) has the molecular formula C95H61F17N16O12 and a molecular weight of 1941.60 g/mol. Its IUPAC name is ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID102522660
Molecular FormulaC95H61F17N16O12
Molecular Weight1941.60 g/mol
Exact Mass1940.44
IUPAC Nameethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=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(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O
InChIInChI=1S/C95H61F17N16O12/c1-7-123-33-48(93(132)135-10-4)87(129)45-27-42(13-24-59(45)123)126-30-39(117-120-126)36-138-90-81(107)72(98)67(73(99)82(90)108)63-53-18-16-51(113-53)62(66-70(96)78(104)80(106)79(105)71(66)97)52-17-19-54(114-52)64(68-74(100)83(109)91(84(110)75(68)101)139-37-40-31-127(121-118-40)43-14-25-60-46(28-43)88(130)49(34-124(60)8-2)94(133)136-11-5)56-21-23-58(116-56)65(57-22-20-55(63)115-57)69-76(102)85(111)92(86(112)77(69)103)140-38-41-32-128(122-119-41)44-15-26-61-47(29-44)89(131)50(35-125(61)9-3)95(134)137-12-6/h13-35,113,116H,7-12,36-38H2,1-6H3/b62-51+,62-52+,63-53+,63-55+,64-54+,64-56+,65-57+,65-58+
InChIKeyAOWABPUUPCEZTG-FNQJSBKVSA-N
XLogP18.70
TPSA322.08 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.60
LogP ≤ 518.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (CID 102522660) is ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-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(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O.
What is the InChIKey of ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is AOWABPUUPCEZTG-FNQJSBKVSA-N. The full InChI is InChI=1S/C95H61F17N16O12/c1-7-123-33-48(93(132)135-10-4)87(129)45-27-42(13-24-59(45)123)126-30-39(117-120-126)36-138-90-81(107)72(98)67(73(99)82(90)108)63-53-18-16-51(113-53)62(66-70(96)78(104)80(106)79(105)71(66)97)52-17-19-54(114-52)64(68-74(100)83(109)91(84(110)75(68)101)139-37-40-31-127(121-118-40)43-14-25-60-46(28-43)88(130)49(34-124(60)8-2)94(133)136-11-5)56-21-23-58(116-56)65(57-22-20-55(63)115-57)69-76(102)85(111)92(86(112)77(69)103)140-38-41-32-128(122-119-41)44-15-26-61-47(29-44)89(131)50(35-125(61)9-3)95(134)137-12-6/h13-35,113,116H,7-12,36-38H2,1-6H3/b62-51+,62-52+,63-53+,63-55+,64-54+,64-56+,65-57+,65-58+.
What are the key properties of ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 1941.60 g/mol, XLogP of 18.70, 25 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-[10,20-bis[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenoxy]methyl]triazol-1-yl]-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 102522660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).