2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile

C320H388N36O24S24 — CID 159614777

IUPAC2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CC)CCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CC)CCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c2c4c31
InChIInChI=1S/C70H98N6O4S4.C62H82N6O4S4.C54H66N6O4S4.C50H58N6O4S4.C46H50N6O4S4.C38H34N6O4S4/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)49-75-65(77)56-54-55-57(61-60(56)81-69(82-61)53(47-71)48-72)66(78)76(68(80)59(55)63-62(58(54)67(75)79)83-70(84-63)64(73-5)74-6)50-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2;1-7-11-15-19-23-25-29-33-37-43(35-31-27-21-17-13-9-3)41-67-57(69)48-46-47-49(53-52(48)73-61(74-53)45(39-63)40-64)58(70)68(42-44(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)60(72)51(47)55-54(50(46)59(67)71)75-62(76-55)56(65-5)66-6;1-7-11-15-19-21-25-29-35(27-23-17-13-9-3)33-59-49(61)40-38-39-41(45-44(40)65-53(66-45)37(31-55)32-56)50(62)60(34-36(28-24-18-14-10-4)30-26-22-20-16-12-8-2)52(64)43(39)47-46(42(38)51(59)63)67-54(68-47)48(57-5)58-6;1-7-11-15-19-23-31(24-20-16-12-8-2)29-55-45(57)36-34-35-37(41-40(36)61-49(62-41)33(27-51)28-52)46(58)56(30-32(25-21-17-13-9-3)26-22-18-14-10-4)48(60)39(35)43-42(38(34)47(55)59)63-50(64-43)44(53-5)54-6;1-7-11-15-17-21-27(19-13-9-3)25-51-41(53)32-30-31-33(37-36(32)57-45(58-37)29(23-47)24-48)42(54)52(26-28(20-14-10-4)22-18-16-12-8-2)44(56)35(31)39-38(34(30)43(51)55)59-46(60-39)40(49-5)50-6;1-7-11-13-19(9-3)17-43-33(45)24-22-23-25(29-28(24)49-37(50-29)21(15-39)16-40)34(46)44(18-20(10-4)14-12-8-2)36(48)27(23)31-30(26(22)35(43)47)51-38(52-31)32(41-5)42-6/h51-52H,7-46,49-50H2,1-4H3;43-44H,7-38,41-42H2,1-4H3;35-36H,7-30,33-34H2,1-4H3;31-32H,7-26,29-30H2,1-4H3;27-28H,7-22,25-26H2,1-4H3;19-20H,7-14,17-18H2,1-4H3
InChIKeyMNDLRBKUUKZWRT-UHFFFAOYSA-N
MW5892.46 g/mol
LogP82.18
Rot. Bonds164

About 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile

2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile (PubChem CID 159614777) has the molecular formula C320H388N36O24S24 and a molecular weight of 5892.46 g/mol. Its IUPAC name is 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile
PubChem CID159614777
Molecular FormulaC320H388N36O24S24
Molecular Weight5892.46 g/mol
Exact Mass5886.35
IUPAC Name2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CC)CCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CC)CCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c2c4c31
InChIInChI=1S/C70H98N6O4S4.C62H82N6O4S4.C54H66N6O4S4.C50H58N6O4S4.C46H50N6O4S4.C38H34N6O4S4/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)49-75-65(77)56-54-55-57(61-60(56)81-69(82-61)53(47-71)48-72)66(78)76(68(80)59(55)63-62(58(54)67(75)79)83-70(84-63)64(73-5)74-6)50-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2;1-7-11-15-19-23-25-29-33-37-43(35-31-27-21-17-13-9-3)41-67-57(69)48-46-47-49(53-52(48)73-61(74-53)45(39-63)40-64)58(70)68(42-44(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)60(72)51(47)55-54(50(46)59(67)71)75-62(76-55)56(65-5)66-6;1-7-11-15-19-21-25-29-35(27-23-17-13-9-3)33-59-49(61)40-38-39-41(45-44(40)65-53(66-45)37(31-55)32-56)50(62)60(34-36(28-24-18-14-10-4)30-26-22-20-16-12-8-2)52(64)43(39)47-46(42(38)51(59)63)67-54(68-47)48(57-5)58-6;1-7-11-15-19-23-31(24-20-16-12-8-2)29-55-45(57)36-34-35-37(41-40(36)61-49(62-41)33(27-51)28-52)46(58)56(30-32(25-21-17-13-9-3)26-22-18-14-10-4)48(60)39(35)43-42(38(34)47(55)59)63-50(64-43)44(53-5)54-6;1-7-11-15-17-21-27(19-13-9-3)25-51-41(53)32-30-31-33(37-36(32)57-45(58-37)29(23-47)24-48)42(54)52(26-28(20-14-10-4)22-18-16-12-8-2)44(56)35(31)39-38(34(30)43(51)55)59-46(60-39)40(49-5)50-6;1-7-11-13-19(9-3)17-43-33(45)24-22-23-25(29-28(24)49-37(50-29)21(15-39)16-40)34(46)44(18-20(10-4)14-12-8-2)36(48)27(23)31-30(26(22)35(43)47)51-38(52-31)32(41-5)42-6/h51-52H,7-46,49-50H2,1-4H3;43-44H,7-38,41-42H2,1-4H3;35-36H,7-30,33-34H2,1-4H3;31-32H,7-26,29-30H2,1-4H3;27-28H,7-22,25-26H2,1-4H3;19-20H,7-14,17-18H2,1-4H3
InChIKeyMNDLRBKUUKZWRT-UHFFFAOYSA-N
XLogP82.18
TPSA806.64 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds164
Heavy Atoms404
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005892.46
LogP ≤ 582.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

Analyze 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate
CID 88989048
2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 170253430
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
CID 91150886
2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
2-[(2Z)-2-[[15,16-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-24-[(Z)-[1-(diisocyanomethylidene)-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,28-bis(2-hexyldecyl)-8,23-di(undecyl)-6,10,21,25-tetrathia-3,14,17,28-tetrazaoctacyclo[17.9.0.02,12.04,11.05,9.013,18.020,27.022,26]octacosa-1,4(11),5(9),7,12,14,16,18,20(27),22(26),23-undecaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
CID 176624055
33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone
CID 102131337
1-(2-ethylhexyl)-2-hydroxy-6-oxopyridine-3-carbonitrile
CID 67693947
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile
CID 71623557
2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 163203731
5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone
CID 134957152
15,24-bis(2-octyldodecyl)-15,24-diazanonacyclo[19.15.0.02,18.03,12.06,11.013,17.022,26.027,36.028,33]hexatriaconta-1(21),2(18),3(12),4,6,8,10,13(17),19,22(26),27(36),28,30,32,34-pentadecaene-14,16,23,25-tetrone
CID 132594822

Frequently Asked Questions

What is the IUPAC name of 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile (CID 159614777) is 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CC)CCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CC)CCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c2c4c31.[C-]#[N+]C([N+]#[C-])=c1sc2c(s1)c1c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c3c4sc(=C(C#N)C#N)sc4c4c(=O)n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(=O)c2c4c31.
What is the InChIKey of 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile?
The InChIKey is MNDLRBKUUKZWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H98N6O4S4.C62H82N6O4S4.C54H66N6O4S4.C50H58N6O4S4.C46H50N6O4S4.C38H34N6O4S4/c1-7-11-15-19-23-27-29-33-37-41-45-51(43-39-35-31-25-21-17-13-9-3)49-75-65(77)56-54-55-57(61-60(56)81-69(82-61)53(47-71)48-72)66(78)76(68(80)59(55)63-62(58(54)67(75)79)83-70(84-63)64(73-5)74-6)50-52(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2;1-7-11-15-19-23-25-29-33-37-43(35-31-27-21-17-13-9-3)41-67-57(69)48-46-47-49(53-52(48)73-61(74-53)45(39-63)40-64)58(70)68(42-44(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)60(72)51(47)55-54(50(46)59(67)71)75-62(76-55)56(65-5)66-6;1-7-11-15-19-21-25-29-35(27-23-17-13-9-3)33-59-49(61)40-38-39-41(45-44(40)65-53(66-45)37(31-55)32-56)50(62)60(34-36(28-24-18-14-10-4)30-26-22-20-16-12-8-2)52(64)43(39)47-46(42(38)51(59)63)67-54(68-47)48(57-5)58-6;1-7-11-15-19-23-31(24-20-16-12-8-2)29-55-45(57)36-34-35-37(41-40(36)61-49(62-41)33(27-51)28-52)46(58)56(30-32(25-21-17-13-9-3)26-22-18-14-10-4)48(60)39(35)43-42(38(34)47(55)59)63-50(64-43)44(53-5)54-6;1-7-11-15-17-21-27(19-13-9-3)25-51-41(53)32-30-31-33(37-36(32)57-45(58-37)29(23-47)24-48)42(54)52(26-28(20-14-10-4)22-18-16-12-8-2)44(56)35(31)39-38(34(30)43(51)55)59-46(60-39)40(49-5)50-6;1-7-11-13-19(9-3)17-43-33(45)24-22-23-25(29-28(24)49-37(50-29)21(15-39)16-40)34(46)44(18-20(10-4)14-12-8-2)36(48)27(23)31-30(26(22)35(43)47)51-38(52-31)32(41-5)42-6/h51-52H,7-46,49-50H2,1-4H3;43-44H,7-38,41-42H2,1-4H3;35-36H,7-30,33-34H2,1-4H3;31-32H,7-26,29-30H2,1-4H3;27-28H,7-22,25-26H2,1-4H3;19-20H,7-14,17-18H2,1-4H3.
What are the key properties of 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile?
2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile has a molecular weight of 5892.46 g/mol, XLogP of 82.18, 164 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile is sourced from PubChem (CID 159614777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).