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

C249H248ClF8N17O34Si5 — CID 158524108

IUPACbis(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
SMILESC.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)C1.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CC(F)(F)C3)cc-2oc2cc(N3CC(F)(F)C3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C39H42ClF3N2O6.C33H31N3O6Si.C32H36N2O2Si.C29H29FN2O2Si.2C28H28N2O2Si.C27H24N2O3.C26H18F4N2O3.4CO2.3CH4/c1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-43(2)27-18-21(34-13-3-14-34)6-9-24(27)31(25-10-7-22(19-28(25)43)35-15-4-16-35)26-17-20(5-8-23(26)32(39)40)33(41)42-36-29(37)11-12-30(36)38;1-32(2,3)21-8-11-24(31(35)36)27(18-21)30-25-12-9-22(33-14-6-15-33)19-28(25)37(4,5)29-20-23(10-13-26(29)30)34-16-7-17-34;1-18-14-31(15-18)20-8-10-24-26(12-20)35(2,3)27-13-21(32-16-19(30)17-32)9-11-25(27)28(24)22-6-4-5-7-23(22)29(33)34;2*1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)27(21-7-3-4-8-22(21)28(31)32)24-12-10-20(18-26(24)33)30-15-6-16-30;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;27-25(28)11-31(12-25)15-5-7-19-21(9-15)35-22-10-16(32-13-26(29,30)14-32)6-8-20(22)23(19)17-3-1-2-4-18(17)24(33)34;4*2-1-3;;;/h8-13,19-21H,2-7,14-18,22-25H2,1H3;5-10,17-19H,3-4,11-16H2,1-2H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13,18-19H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;4-9,14-16H,2-3,10-13H2,1H3;1-10H,11-14H2;;;;;3*1H4
InChIKeyHMOQNIILOOTPDF-UHFFFAOYSA-N
MW4350.67 g/mol
LogP27.74
Rot. Bonds40

About 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

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 (PubChem CID 158524108) has the molecular formula C249H248ClF8N17O34Si5 and a molecular weight of 4350.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158524108
Molecular FormulaC249H248ClF8N17O34Si5
Molecular Weight4350.67 g/mol
Exact Mass4346.66
IUPAC Namebis(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
SMILESC.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)C1.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CC(F)(F)C3)cc-2oc2cc(N3CC(F)(F)C3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C39H42ClF3N2O6.C33H31N3O6Si.C32H36N2O2Si.C29H29FN2O2Si.2C28H28N2O2Si.C27H24N2O3.C26H18F4N2O3.4CO2.3CH4/c1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-43(2)27-18-21(34-13-3-14-34)6-9-24(27)31(25-10-7-22(19-28(25)43)35-15-4-16-35)26-17-20(5-8-23(26)32(39)40)33(41)42-36-29(37)11-12-30(36)38;1-32(2,3)21-8-11-24(31(35)36)27(18-21)30-25-12-9-22(33-14-6-15-33)19-28(25)37(4,5)29-20-23(10-13-26(29)30)34-16-7-17-34;1-18-14-31(15-18)20-8-10-24-26(12-20)35(2,3)27-13-21(32-16-19(30)17-32)9-11-25(27)28(24)22-6-4-5-7-23(22)29(33)34;2*1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)27(21-7-3-4-8-22(21)28(31)32)24-12-10-20(18-26(24)33)30-15-6-16-30;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;27-25(28)11-31(12-25)15-5-7-19-21(9-15)35-22-10-16(32-13-26(29,30)14-32)6-8-20(22)23(19)17-3-1-2-4-18(17)24(33)34;4*2-1-3;;;/h8-13,19-21H,2-7,14-18,22-25H2,1H3;5-10,17-19H,3-4,11-16H2,1-2H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13,18-19H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;4-9,14-16H,2-3,10-13H2,1H3;1-10H,11-14H2;;;;;3*1H4
InChIKeyHMOQNIILOOTPDF-UHFFFAOYSA-N
XLogP27.74
TPSA646.23 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds40
Heavy Atoms314
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004350.67
LogP ≤ 527.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze 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 with MolForge

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Related Compounds

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
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',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
carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
CID 157240604
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
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
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-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
CID 171764152
4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
CID 177267678
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-diazo-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;3',6'-bis(azetidin-1-yl)-2-diazo-5-methylspiro[indene-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(3,3-dimethylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(3-fluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(3',6'-bis(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one);bis(carbon dioxide);3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-2-diazo-1-oxospiro[indene-3,9'-xanthene]-5-carboxylate;3'-(3-isocyanoazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 161183490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=C2C=CC3=C(c4ccccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)C1.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CC(F)(F)C3)cc-2oc2cc(N3CC(F)(F)C3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is HMOQNIILOOTPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClF3N2O6.C33H31N3O6Si.C32H36N2O2Si.C29H29FN2O2Si.2C28H28N2O2Si.C27H24N2O3.C26H18F4N2O3.4CO2.3CH4/c1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-43(2)27-18-21(34-13-3-14-34)6-9-24(27)31(25-10-7-22(19-28(25)43)35-15-4-16-35)26-17-20(5-8-23(26)32(39)40)33(41)42-36-29(37)11-12-30(36)38;1-32(2,3)21-8-11-24(31(35)36)27(18-21)30-25-12-9-22(33-14-6-15-33)19-28(25)37(4,5)29-20-23(10-13-26(29)30)34-16-7-17-34;1-18-14-31(15-18)20-8-10-24-26(12-20)35(2,3)27-13-21(32-16-19(30)17-32)9-11-25(27)28(24)22-6-4-5-7-23(22)29(33)34;2*1-33(2)25-17-19(29-13-5-14-29)9-11-23(25)27(21-7-3-4-8-22(21)28(31)32)24-12-10-20(18-26(24)33)30-15-6-16-30;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;27-25(28)11-31(12-25)15-5-7-19-21(9-15)35-22-10-16(32-13-26(29,30)14-32)6-8-20(22)23(19)17-3-1-2-4-18(17)24(33)34;4*2-1-3;;;/h8-13,19-21H,2-7,14-18,22-25H2,1H3;5-10,17-19H,3-4,11-16H2,1-2H3;8-13,18-20H,6-7,14-17H2,1-5H3;4-13,18-19H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;4-9,14-16H,2-3,10-13H2,1H3;1-10H,11-14H2;;;;;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 4350.67 g/mol, XLogP of 27.74, 40 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158524108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).