4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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

C245H255Cl2F8N19O26Si5 — CID 176535414

IUPAC4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1.CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)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)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.O=C=O.O=C=O
InChIInChI=1S/C43H41N7O4Si.C41H50ClFN2O5Si.C40H49ClN2O5Si.C32H34F2N2O2Si.C29H24F4N2O2.C29H29FN2O2Si.C29H28N2O2.2CO2/c1-55(2)36-22-29(49-17-3-18-49)11-14-32(36)38(33-15-12-30(23-37(33)55)50-19-4-20-50)34-21-28(10-13-31(34)42(52)53)35(51)16-9-26-5-7-27(8-6-26)24-54-41-39-40(46-25-45-39)47-43(44)48-41;1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)40(34)36-21-29(10-13-33(36)41(47)48)37(46)9-8-18-50-20-19-49-17-7-5-4-6-16-42;1-49(2)37-27-30(42-18-8-19-42)12-15-33(37)39(34-16-13-31(28-38(34)49)43-20-9-21-43)35-26-29(11-14-32(35)40(45)46)36(44)10-7-23-48-25-24-47-22-6-4-3-5-17-41;1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36;1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35;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;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;2*2-1-3/h5-8,10-15,21-23,25H,3-4,9,16-20,24H2,1-2H3,(H3-,44,45,46,47,48,52,53);10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;6-14,20-21H,15-18H2,1-5H3;3-12H,13-16H2,1-2H3;4-13,18-19H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;
InChIKeyWDNSGBXWMBTKKN-UHFFFAOYSA-N
MW4245.16 g/mol
LogP29.97
Rot. Bonds56

About 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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

4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 (PubChem CID 176535414) has the molecular formula C245H255Cl2F8N19O26Si5 and a molecular weight of 4245.16 g/mol. Its IUPAC name is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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.

Molecular Properties

Compound Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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
PubChem CID176535414
Molecular FormulaC245H255Cl2F8N19O26Si5
Molecular Weight4245.16 g/mol
Exact Mass4240.73
IUPAC Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1.CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)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)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.O=C=O.O=C=O
InChIInChI=1S/C43H41N7O4Si.C41H50ClFN2O5Si.C40H49ClN2O5Si.C32H34F2N2O2Si.C29H24F4N2O2.C29H29FN2O2Si.C29H28N2O2.2CO2/c1-55(2)36-22-29(49-17-3-18-49)11-14-32(36)38(33-15-12-30(23-37(33)55)50-19-4-20-50)34-21-28(10-13-31(34)42(52)53)35(51)16-9-26-5-7-27(8-6-26)24-54-41-39-40(46-25-45-39)47-43(44)48-41;1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)40(34)36-21-29(10-13-33(36)41(47)48)37(46)9-8-18-50-20-19-49-17-7-5-4-6-16-42;1-49(2)37-27-30(42-18-8-19-42)12-15-33(37)39(34-16-13-31(28-38(34)49)43-20-9-21-43)35-26-29(11-14-32(35)40(45)46)36(44)10-7-23-48-25-24-47-22-6-4-3-5-17-41;1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36;1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35;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;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;2*2-1-3/h5-8,10-15,21-23,25H,3-4,9,16-20,24H2,1-2H3,(H3-,44,45,46,47,48,52,53);10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;6-14,20-21H,15-18H2,1-5H3;3-12H,13-16H2,1-2H3;4-13,18-19H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;
InChIKeyWDNSGBXWMBTKKN-UHFFFAOYSA-N
XLogP29.97
TPSA570.78 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds56
Heavy Atoms305
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004245.16
LogP ≤ 529.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Analyze 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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?
The IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 (CID 176535414) is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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.
What is the SMILES notation for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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?
The canonical SMILES for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 is CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)C4)C=C3[Si](C)(C)c3cc(N4CC(F)C4)ccc32)c1.CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CC(F)(F)C3)cc21.CC1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCC3)cc21.CC1C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)C5)cc4[Si](C)(C)C3=C2)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)CCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21.O=C=O.O=C=O.
What is the InChIKey of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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?
The InChIKey is WDNSGBXWMBTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N7O4Si.C41H50ClFN2O5Si.C40H49ClN2O5Si.C32H34F2N2O2Si.C29H24F4N2O2.C29H29FN2O2Si.C29H28N2O2.2CO2/c1-55(2)36-22-29(49-17-3-18-49)11-14-32(36)38(33-15-12-30(23-37(33)55)50-19-4-20-50)34-21-28(10-13-31(34)42(52)53)35(51)16-9-26-5-7-27(8-6-26)24-54-41-39-40(46-25-45-39)47-43(44)48-41;1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)40(34)36-21-29(10-13-33(36)41(47)48)37(46)9-8-18-50-20-19-49-17-7-5-4-6-16-42;1-49(2)37-27-30(42-18-8-19-42)12-15-33(37)39(34-16-13-31(28-38(34)49)43-20-9-21-43)35-26-29(11-14-32(35)40(45)46)36(44)10-7-23-48-25-24-47-22-6-4-3-5-17-41;1-32(2,3)19-6-9-24(31(37)38)27(12-19)30-25-10-7-22(35-15-20(33)16-35)13-28(25)39(4,5)29-14-23(8-11-26(29)30)36-17-21(34)18-36;1-27(2)23-11-17(34-13-28(30,31)14-34)7-9-21(23)25(19-5-3-4-6-20(19)26(36)37)22-10-8-18(12-24(22)27)35-15-29(32,33)16-35;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;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;2*2-1-3/h5-8,10-15,21-23,25H,3-4,9,16-20,24H2,1-2H3,(H3-,44,45,46,47,48,52,53);10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;6-14,20-21H,15-18H2,1-5H3;3-12H,13-16H2,1-2H3;4-13,18-19H,14-17H2,1-3H3;3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;.
What are the key properties of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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?
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 has a molecular weight of 4245.16 g/mol, XLogP of 29.97, 56 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-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)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;bis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[7-(3-fluoroazetidin-1-yl)-5,5-dimethyl-3-(3-methylazetidin-1-ium-1-ylidene)benzo[b][1]benzosilin-10-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-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 is sourced from PubChem (CID 176535414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).