methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate

C93H74F2N4O6+2 — CID 123375290

IUPACmethyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
SMILESC=CC(C)=C(C(=C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3c4ccccc4-c4ccccc4C3(C)c3ccc(-c4cc[n+](CC6(CC)[n+]7ccccc7-c7c(F)cc(F)cc7C6(C)CC)c(C(=O)OC)c4)cc3)cc2)cc1C)C5=O
InChIInChI=1S/C93H74F2N4O6/c1-12-52(6)84(51(4)5)98-86(100)69-38-34-64-66-36-40-71-81-72(41-37-67(79(66)81)65-35-39-70(87(98)101)80(69)78(64)65)89(103)99(88(71)102)85-53(7)45-59(46-54(85)8)56-26-28-57(29-27-56)83-68-23-16-15-21-62(68)63-22-17-18-24-73(63)92(83,10)60-32-30-55(31-33-60)58-42-44-96(77(47-58)90(104)105-11)50-93(14-3)91(9,13-2)74-48-61(94)49-75(95)82(74)76-25-19-20-43-97(76)93/h12,15-49,83H,1,4,13-14,50H2,2-3,5-11H3/q+2
InChIKeyUUMKAMDVMWMBLZ-UHFFFAOYSA-N
MW1381.63 g/mol
LogP20.03
Rot. Bonds13

About methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate

methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate (PubChem CID 123375290) has the molecular formula C93H74F2N4O6+2 and a molecular weight of 1381.63 g/mol. Its IUPAC name is methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
PubChem CID123375290
Molecular FormulaC93H74F2N4O6+2
Molecular Weight1381.63 g/mol
Exact Mass1380.56
IUPAC Namemethyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
SMILESC=CC(C)=C(C(=C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3c4ccccc4-c4ccccc4C3(C)c3ccc(-c4cc[n+](CC6(CC)[n+]7ccccc7-c7c(F)cc(F)cc7C6(C)CC)c(C(=O)OC)c4)cc3)cc2)cc1C)C5=O
InChIInChI=1S/C93H74F2N4O6/c1-12-52(6)84(51(4)5)98-86(100)69-38-34-64-66-36-40-71-81-72(41-37-67(79(66)81)65-35-39-70(87(98)101)80(69)78(64)65)89(103)99(88(71)102)85-53(7)45-59(46-54(85)8)56-26-28-57(29-27-56)83-68-23-16-15-21-62(68)63-22-17-18-24-73(63)92(83,10)60-32-30-55(31-33-60)58-42-44-96(77(47-58)90(104)105-11)50-93(14-3)91(9,13-2)74-48-61(94)49-75(95)82(74)76-25-19-20-43-97(76)93/h12,15-49,83H,1,4,13-14,50H2,2-3,5-11H3/q+2
InChIKeyUUMKAMDVMWMBLZ-UHFFFAOYSA-N
XLogP20.03
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.63
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

2-[2-[2-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
CID 123138447
4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123357790
2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 123681827
methyl 5-[3-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]propyl]-1-[(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)methyl]pyridin-1-ium-2-carboxylate
CID 123756361
[2-(2-Methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate
CID 123896016
(8,8-Diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate
CID 123897396
7-[4-[4-[5-[4-(4-Butyl-19,19-diethyl-22,24-difluoro-15-oxo-16-oxa-7,9-diazoniatetracyclo[18.4.0.02,7.09,14]tetracosa-1(20),2(7),3,5,9(14),10,12,17,21,23-decaen-12-yl)-2,5-dimethylphenyl]pentyl]phenyl]-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 124016660
ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate;4-methyl-6-(1-methylcyclopropyl)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157275795
6-acetyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159603872
6-(2,2-difluorocyclopropyl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 6-ethenyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 160238474
6-(3,3-dimethylbut-1-ynyl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 6-(3,3-dimethylbut-1-ynyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 161962520
Methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate
CID 91099384

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate (CID 123375290) is methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate is C=CC(C)=C(C(=C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3c4ccccc4-c4ccccc4C3(C)c3ccc(-c4cc[n+](CC6(CC)[n+]7ccccc7-c7c(F)cc(F)cc7C6(C)CC)c(C(=O)OC)c4)cc3)cc2)cc1C)C5=O.
What is the InChIKey of methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate?
The InChIKey is UUMKAMDVMWMBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H74F2N4O6/c1-12-52(6)84(51(4)5)98-86(100)69-38-34-64-66-36-40-71-81-72(41-37-67(79(66)81)65-35-39-70(87(98)101)80(69)78(64)65)89(103)99(88(71)102)85-53(7)45-59(46-54(85)8)56-26-28-57(29-27-56)83-68-23-16-15-21-62(68)63-22-17-18-24-73(63)92(83,10)60-32-30-55(31-33-60)58-42-44-96(77(47-58)90(104)105-11)50-93(14-3)91(9,13-2)74-48-61(94)49-75(95)82(74)76-25-19-20-43-97(76)93/h12,15-49,83H,1,4,13-14,50H2,2-3,5-11H3/q+2.
What are the key properties of methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate?
methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate has a molecular weight of 1381.63 g/mol, XLogP of 20.03, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123375290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).