5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C298H412Cl2F16N6O4S23Si6 — CID 158969552

IUPAC5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c(F)c3F)cc21.CCCCCCCCCCCCCCc1c(-c2nc3sc(-c4sc(-c5cc6c(s5)-c5sc(-c7c(F)c(F)c(-c8cc9c(s8)-c8sc(C)cc8[Si]9(CC(CC)CCCC)CC(CC)CCCC)c(F)c7F)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c(Cl)c4CCCCCCCCCCCCCC)nc3s2)sc(C)c1Cl.CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sc(C)cc7[Si]8(CC(CC)CCCC)CC(CC)CCCC)c(F)c6F)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)cc3CCCCCCCCCCCCCC)nc2s1.CCCCCCCCCCCCOC(=O)c1c2cc(-c3c(F)c(F)c(C)c(F)c3F)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C96H136Cl2F4N2S8Si2.C96H138F4N2S8Si2.C62H80F4N2S5Si2.C44H58F4O4S2/c1-13-23-29-31-33-35-37-39-41-43-45-47-53-69-80(97)64(12)106-86(69)93-103-95-96(111-93)104-94(112-95)87-70(54-48-46-44-42-40-38-36-34-32-30-24-14-2)81(98)88(110-87)73-58-77-92(109-73)91-76(114(77,61-67(21-9)51-27-17-5)62-68(22-10)52-28-18-6)57-72(108-91)79-84(101)82(99)78(83(100)85(79)102)71-56-75-90(107-71)89-74(55-63(11)105-89)113(75,59-65(19-7)49-25-15-3)60-66(20-8)50-26-16-4;1-13-23-29-31-33-35-37-39-41-43-45-47-53-71-55-65(11)103-87(71)93-101-95-96(109-93)102-94(110-95)88-72(54-48-46-44-42-40-38-36-34-32-30-24-14-2)57-73(105-88)74-58-78-91(106-74)92-80(112(78,63-69(21-9)51-27-17-5)64-70(22-10)52-28-18-6)60-76(108-92)82-85(99)83(97)81(84(98)86(82)100)75-59-79-90(107-75)89-77(56-66(12)104-89)111(79,61-67(19-7)49-25-15-3)62-68(20-8)50-26-16-4;1-11-19-23-39(15-5)33-74(34-40(16-6)24-20-12-2)47-29-38(10)69-59(47)60-49(74)31-45(71-60)51-53(63)55(65)52(56(66)54(51)64)46-32-50-62(72-46)61-48(30-44(70-61)43-28-27-37(9)57-58(43)68-73-67-57)75(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4;1-5-7-9-11-13-15-17-19-21-23-25-51-43(49)34-31-27-29(3)53-41(31)35(44(50)52-26-24-22-20-18-16-14-12-10-8-6-2)32-28-33(54-42(32)34)36-39(47)37(45)30(4)38(46)40(36)48/h55-58,65-68H,13-54,59-62H2,1-12H3;55-60,67-70H,13-54,61-64H2,1-12H3;27-32,39-42H,11-26,33-36H2,1-10H3;27-28H,5-26H2,1-4H3
InChIKeyJNQAAOPGRBFBPD-UHFFFAOYSA-N
MW5423.54 g/mol
LogP104.62
Rot. Bonds162

About 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 158969552) has the molecular formula C298H412Cl2F16N6O4S23Si6 and a molecular weight of 5423.54 g/mol. Its IUPAC name is 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Name5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID158969552
Molecular FormulaC298H412Cl2F16N6O4S23Si6
Molecular Weight5423.54 g/mol
Exact Mass5416.35
IUPAC Name5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c(F)c3F)cc21.CCCCCCCCCCCCCCc1c(-c2nc3sc(-c4sc(-c5cc6c(s5)-c5sc(-c7c(F)c(F)c(-c8cc9c(s8)-c8sc(C)cc8[Si]9(CC(CC)CCCC)CC(CC)CCCC)c(F)c7F)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c(Cl)c4CCCCCCCCCCCCCC)nc3s2)sc(C)c1Cl.CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sc(C)cc7[Si]8(CC(CC)CCCC)CC(CC)CCCC)c(F)c6F)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)cc3CCCCCCCCCCCCCC)nc2s1.CCCCCCCCCCCCOC(=O)c1c2cc(-c3c(F)c(F)c(C)c(F)c3F)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C96H136Cl2F4N2S8Si2.C96H138F4N2S8Si2.C62H80F4N2S5Si2.C44H58F4O4S2/c1-13-23-29-31-33-35-37-39-41-43-45-47-53-69-80(97)64(12)106-86(69)93-103-95-96(111-93)104-94(112-95)87-70(54-48-46-44-42-40-38-36-34-32-30-24-14-2)81(98)88(110-87)73-58-77-92(109-73)91-76(114(77,61-67(21-9)51-27-17-5)62-68(22-10)52-28-18-6)57-72(108-91)79-84(101)82(99)78(83(100)85(79)102)71-56-75-90(107-71)89-74(55-63(11)105-89)113(75,59-65(19-7)49-25-15-3)60-66(20-8)50-26-16-4;1-13-23-29-31-33-35-37-39-41-43-45-47-53-71-55-65(11)103-87(71)93-101-95-96(109-93)102-94(110-95)88-72(54-48-46-44-42-40-38-36-34-32-30-24-14-2)57-73(105-88)74-58-78-91(106-74)92-80(112(78,63-69(21-9)51-27-17-5)64-70(22-10)52-28-18-6)60-76(108-92)82-85(99)83(97)81(84(98)86(82)100)75-59-79-90(107-75)89-77(56-66(12)104-89)111(79,61-67(19-7)49-25-15-3)62-68(20-8)50-26-16-4;1-11-19-23-39(15-5)33-74(34-40(16-6)24-20-12-2)47-29-38(10)69-59(47)60-49(74)31-45(71-60)51-53(63)55(65)52(56(66)54(51)64)46-32-50-62(72-46)61-48(30-44(70-61)43-28-27-37(9)57-58(43)68-73-67-57)75(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4;1-5-7-9-11-13-15-17-19-21-23-25-51-43(49)34-31-27-29(3)53-41(31)35(44(50)52-26-24-22-20-18-16-14-12-10-8-6-2)32-28-33(54-42(32)34)36-39(47)37(45)30(4)38(46)40(36)48/h55-58,65-68H,13-54,59-62H2,1-12H3;55-60,67-70H,13-54,61-64H2,1-12H3;27-32,39-42H,11-26,33-36H2,1-10H3;27-28H,5-26H2,1-4H3
InChIKeyJNQAAOPGRBFBPD-UHFFFAOYSA-N
XLogP104.62
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds162
Heavy Atoms355
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005423.54
LogP ≤ 5104.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate with MolForge

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What is the IUPAC name of 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 158969552) is 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c(F)c3F)cc21.CCCCCCCCCCCCCCc1c(-c2nc3sc(-c4sc(-c5cc6c(s5)-c5sc(-c7c(F)c(F)c(-c8cc9c(s8)-c8sc(C)cc8[Si]9(CC(CC)CCCC)CC(CC)CCCC)c(F)c7F)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c(Cl)c4CCCCCCCCCCCCCC)nc3s2)sc(C)c1Cl.CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sc(C)cc7[Si]8(CC(CC)CCCC)CC(CC)CCCC)c(F)c6F)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)cc3CCCCCCCCCCCCCC)nc2s1.CCCCCCCCCCCCOC(=O)c1c2cc(-c3c(F)c(F)c(C)c(F)c3F)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is JNQAAOPGRBFBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H136Cl2F4N2S8Si2.C96H138F4N2S8Si2.C62H80F4N2S5Si2.C44H58F4O4S2/c1-13-23-29-31-33-35-37-39-41-43-45-47-53-69-80(97)64(12)106-86(69)93-103-95-96(111-93)104-94(112-95)87-70(54-48-46-44-42-40-38-36-34-32-30-24-14-2)81(98)88(110-87)73-58-77-92(109-73)91-76(114(77,61-67(21-9)51-27-17-5)62-68(22-10)52-28-18-6)57-72(108-91)79-84(101)82(99)78(83(100)85(79)102)71-56-75-90(107-71)89-74(55-63(11)105-89)113(75,59-65(19-7)49-25-15-3)60-66(20-8)50-26-16-4;1-13-23-29-31-33-35-37-39-41-43-45-47-53-71-55-65(11)103-87(71)93-101-95-96(109-93)102-94(110-95)88-72(54-48-46-44-42-40-38-36-34-32-30-24-14-2)57-73(105-88)74-58-78-91(106-74)92-80(112(78,63-69(21-9)51-27-17-5)64-70(22-10)52-28-18-6)60-76(108-92)82-85(99)83(97)81(84(98)86(82)100)75-59-79-90(107-75)89-77(56-66(12)104-89)111(79,61-67(19-7)49-25-15-3)62-68(20-8)50-26-16-4;1-11-19-23-39(15-5)33-74(34-40(16-6)24-20-12-2)47-29-38(10)69-59(47)60-49(74)31-45(71-60)51-53(63)55(65)52(56(66)54(51)64)46-32-50-62(72-46)61-48(30-44(70-61)43-28-27-37(9)57-58(43)68-73-67-57)75(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4;1-5-7-9-11-13-15-17-19-21-23-25-51-43(49)34-31-27-29(3)53-41(31)35(44(50)52-26-24-22-20-18-16-14-12-10-8-6-2)32-28-33(54-42(32)34)36-39(47)37(45)30(4)38(46)40(36)48/h55-58,65-68H,13-54,59-62H2,1-12H3;55-60,67-70H,13-54,61-64H2,1-12H3;27-32,39-42H,11-26,33-36H2,1-10H3;27-28H,5-26H2,1-4H3.
What are the key properties of 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 5423.54 g/mol, XLogP of 104.62, 162 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-chloro-3-tetradecylthiophen-2-yl]-2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;4-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-methyl-2,1,3-benzothiadiazole;5-[5-[10-[4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-tetradecylthiophen-2-yl]-2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 158969552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).