ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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

C78H44F18N12O8 — CID 102522659

IUPACethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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(F)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/C78H44F18N12O8/c1-5-105-25-35(77(111)113-7-3)73(109)33-21-31(9-19-45(33)105)107-23-29(101-103-107)27-115-75-69(93)59(83)53(60(84)70(75)94)49-41-15-11-37(97-41)47(51-55(79)63(87)67(91)64(88)56(51)80)39-13-17-43(99-39)50(44-18-14-40(100-44)48(38-12-16-42(49)98-38)52-57(81)65(89)68(92)66(90)58(52)82)54-61(85)71(95)76(72(96)62(54)86)116-28-30-24-108(104-102-30)32-10-20-46-34(22-32)74(110)36(26-106(46)6-2)78(112)114-8-4/h9-26,97,100H,5-8,27-28H2,1-4H3/b47-37+,47-39+,48-38+,48-40+,49-41+,49-42+,50-43+,50-44+
InChIKeyBTHXYSYLTPWKHC-PVPJTEJISA-N
MW1619.25 g/mol
LogP17.17
Rot. Bonds18

About ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 102522659) has the molecular formula C78H44F18N12O8 and a molecular weight of 1619.25 g/mol. Its IUPAC name is ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 CID102522659
Molecular FormulaC78H44F18N12O8
Molecular Weight1619.25 g/mol
Exact Mass1618.31
IUPAC Nameethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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(F)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/C78H44F18N12O8/c1-5-105-25-35(77(111)113-7-3)73(109)33-21-31(9-19-45(33)105)107-23-29(101-103-107)27-115-75-69(93)59(83)53(60(84)70(75)94)49-41-15-11-37(97-41)47(51-55(79)63(87)67(91)64(88)56(51)80)39-13-17-43(99-39)50(44-18-14-40(100-44)48(38-12-16-42(49)98-38)52-57(81)65(89)68(92)66(90)58(52)82)54-61(85)71(95)76(72(96)62(54)86)116-28-30-24-108(104-102-30)32-10-20-46-34(22-32)74(110)36(26-106(46)6-2)78(112)114-8-4/h9-26,97,100H,5-8,27-28H2,1-4H3/b47-37+,47-39+,48-38+,48-40+,49-41+,49-42+,50-43+,50-44+
InChIKeyBTHXYSYLTPWKHC-PVPJTEJISA-N
XLogP17.17
TPSA233.84 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.25
LogP ≤ 517.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 102522659) is ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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(F)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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 BTHXYSYLTPWKHC-PVPJTEJISA-N. The full InChI is InChI=1S/C78H44F18N12O8/c1-5-105-25-35(77(111)113-7-3)73(109)33-21-31(9-19-45(33)105)107-23-29(101-103-107)27-115-75-69(93)59(83)53(60(84)70(75)94)49-41-15-11-37(97-41)47(51-55(79)63(87)67(91)64(88)56(51)80)39-13-17-43(99-39)50(44-18-14-40(100-44)48(38-12-16-42(49)98-38)52-57(81)65(89)68(92)66(90)58(52)82)54-61(85)71(95)76(72(96)62(54)86)116-28-30-24-108(104-102-30)32-10-20-46-34(22-32)74(110)36(26-106(46)6-2)78(112)114-8-4/h9-26,97,100H,5-8,27-28H2,1-4H3/b47-37+,47-39+,48-38+,48-40+,49-41+,49-42+,50-43+,50-44+.
What are the key properties of ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 1619.25 g/mol, XLogP of 17.17, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-[15-[4-[[1-(3-ethoxycarbonyl-1-ethyl-4-oxoquinolin-6-yl)triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-10,20-bis(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 102522659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).