2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate

C248H253Cl2F12N15O32 — CID 158268270

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3C(C)(C)c3cc(N4CCC4)ccc32)c1.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)ON5C(=O)CCC5=O)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C42H48ClF3N2O5.C41H49ClN2O5.C35H30F3N3O6.C34H35F3N2O2.C33H36N2O2.C30H27F3N2O2.C29H28N2O2.4CO2/c1-40(2)35-22-29(47-24-41(3,44)25-47)11-14-32(35)38(33-15-12-30(23-36(33)40)48-26-42(45,46)27-48)34-21-28(10-13-31(34)39(50)51)37(49)9-8-18-53-20-19-52-17-7-5-4-6-16-43;1-41(2)36-27-30(43-18-8-19-43)12-15-33(36)39(34-16-13-31(28-37(34)41)44-20-9-21-44)35-26-29(11-14-32(35)40(46)47)38(45)10-7-23-49-25-24-48-22-6-4-3-5-17-42;1-33(2)26-13-20(39-15-34(3,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)33)40-17-35(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43;1-31(2,3)20-7-10-23(30(40)41)26(13-20)29-24-11-8-21(38-16-33(6,35)17-38)14-27(24)32(4,5)28-15-22(9-12-25(28)29)39-18-34(36,37)19-39;1-32(2,3)21-8-11-24(31(36)37)27(18-21)30-25-12-9-22(34-14-6-15-34)19-28(25)33(4,5)29-20-23(10-13-26(29)30)35-16-7-17-35;1-28(2)24-12-18(34-14-29(3,31)15-34)8-10-22(24)26(20-6-4-5-7-21(20)27(36)37)23-11-9-19(13-25(23)28)35-16-30(32,33)17-35;1-29(2)25-17-19(30-13-5-14-30)9-11-23(25)27(21-7-3-4-8-22(21)28(32)33)24-12-10-20(18-26(24)29)31-15-6-16-31;4*2-1-3/h10-15,21-23H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;4-9,12-14H,10-11,15-18H2,1-3H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;
InChIKeyPJHBCGPNUGVNAG-UHFFFAOYSA-N
MW4254.71 g/mol
LogP33.35
Rot. Bonds51

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate (PubChem CID 158268270) has the molecular formula C248H253Cl2F12N15O32 and a molecular weight of 4254.71 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
PubChem CID158268270
Molecular FormulaC248H253Cl2F12N15O32
Molecular Weight4254.71 g/mol
Exact Mass4250.78
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3C(C)(C)c3cc(N4CCC4)ccc32)c1.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)ON5C(=O)CCC5=O)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C42H48ClF3N2O5.C41H49ClN2O5.C35H30F3N3O6.C34H35F3N2O2.C33H36N2O2.C30H27F3N2O2.C29H28N2O2.4CO2/c1-40(2)35-22-29(47-24-41(3,44)25-47)11-14-32(35)38(33-15-12-30(23-36(33)40)48-26-42(45,46)27-48)34-21-28(10-13-31(34)39(50)51)37(49)9-8-18-53-20-19-52-17-7-5-4-6-16-43;1-41(2)36-27-30(43-18-8-19-43)12-15-33(36)39(34-16-13-31(28-37(34)41)44-20-9-21-44)35-26-29(11-14-32(35)40(46)47)38(45)10-7-23-49-25-24-48-22-6-4-3-5-17-42;1-33(2)26-13-20(39-15-34(3,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)33)40-17-35(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43;1-31(2,3)20-7-10-23(30(40)41)26(13-20)29-24-11-8-21(38-16-33(6,35)17-38)14-27(24)32(4,5)28-15-22(9-12-25(28)29)39-18-34(36,37)19-39;1-32(2,3)21-8-11-24(31(36)37)27(18-21)30-25-12-9-22(34-14-6-15-34)19-28(25)33(4,5)29-20-23(10-13-26(29)30)35-16-7-17-35;1-28(2)24-12-18(34-14-29(3,31)15-34)8-10-22(24)26(20-6-4-5-7-21(20)27(36)37)23-11-9-19(13-25(23)28)35-16-30(32,33)17-35;1-29(2)25-17-19(30-13-5-14-30)9-11-23(25)27(21-7-3-4-8-22(21)28(32)33)24-12-10-20(18-26(24)29)31-15-6-16-31;4*2-1-3/h10-15,21-23H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;4-9,12-14H,10-11,15-18H2,1-3H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;
InChIKeyPJHBCGPNUGVNAG-UHFFFAOYSA-N
XLogP33.35
TPSA595.96 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004254.71
LogP ≤ 533.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate with MolForge

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Related Compounds

bis(2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate);2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]benzoate;2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;methane
CID 158524108
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
CID 140772633
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
CID 158457137
2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)
CID 159899374
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-(2,5-dioxocyclopentyl)acetyl]benzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;tetrakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;methane
CID 158022998
4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 158841209
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450250
1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
CID 134238054
5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;5-tert-butyl-3',7'-bis(3-fluoroazetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;methane
CID 176547186
5-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]spiro[2-benzofuran-3,9'-xanthene]-1-one;3',7'-bis(azetidin-1-yl)-5',5'-dimethylspiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;3',6'-bis(azetidin-1-yl)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;5-tert-butyl-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 176547267
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoate
CID 172837112
2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
CID 153290031

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate (CID 158268270) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate is CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3C(C)(C)c3cc(N4CCC4)ccc32)c1.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)ON5C(=O)CCC5=O)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.CC1(F)C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4C(C)(C)C3=C2)C1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The InChIKey is PJHBCGPNUGVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClF3N2O5.C41H49ClN2O5.C35H30F3N3O6.C34H35F3N2O2.C33H36N2O2.C30H27F3N2O2.C29H28N2O2.4CO2/c1-40(2)35-22-29(47-24-41(3,44)25-47)11-14-32(35)38(33-15-12-30(23-36(33)40)48-26-42(45,46)27-48)34-21-28(10-13-31(34)39(50)51)37(49)9-8-18-53-20-19-52-17-7-5-4-6-16-43;1-41(2)36-27-30(43-18-8-19-43)12-15-33(36)39(34-16-13-31(28-37(34)41)44-20-9-21-44)35-26-29(11-14-32(35)40(46)47)38(45)10-7-23-49-25-24-48-22-6-4-3-5-17-42;1-33(2)26-13-20(39-15-34(3,36)16-39)5-8-23(26)30(24-9-6-21(14-27(24)33)40-17-35(37,38)18-40)25-12-19(4-7-22(25)31(44)45)32(46)47-41-28(42)10-11-29(41)43;1-31(2,3)20-7-10-23(30(40)41)26(13-20)29-24-11-8-21(38-16-33(6,35)17-38)14-27(24)32(4,5)28-15-22(9-12-25(28)29)39-18-34(36,37)19-39;1-32(2,3)21-8-11-24(31(36)37)27(18-21)30-25-12-9-22(34-14-6-15-34)19-28(25)33(4,5)29-20-23(10-13-26(29)30)35-16-7-17-35;1-28(2)24-12-18(34-14-29(3,31)15-34)8-10-22(24)26(20-6-4-5-7-21(20)27(36)37)23-11-9-19(13-25(23)28)35-16-30(32,33)17-35;1-29(2)25-17-19(30-13-5-14-30)9-11-23(25)27(21-7-3-4-8-22(21)28(32)33)24-12-10-20(18-26(24)29)31-15-6-16-31;4*2-1-3/h10-15,21-23H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;4-9,12-14H,10-11,15-18H2,1-3H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate has a molecular weight of 4254.71 g/mol, XLogP of 33.35, 51 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate is sourced from PubChem (CID 158268270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).