4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene

C308H184B4N20 — CID 159625814

IUPAC4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c(c4cc4c1c1ccccc1n4-c1ccccc1)c1ccccc1n5-c1ccccc1)B3c1cc3c(c4cc5c(c-2c14)c1ccccc1n5-c1ccccc1)c1ccccc1n3-c1ccccc1.CC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c1c1ccccc1n4-c1ccccc1)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c(c-2c13)c1ccccc1n4-c1ccccc1.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccc([N+]#[C-])cc6)c5c4cc4c5ccccc5n(-c5ccc(C#N)cc5)c14)B3c1cc3c4ccccc4n(-c4ccc(C#N)cc4)c3c3cc4c5ccccc5n(-c5ccc(C#N)cc5)c4c-2c13.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c5ccccc5n(-c5ccccc5)c14)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c5ccccc5n(-c5ccccc5)c4c-2c13
InChIInChI=1S/C78H39BN8.2C78H51BN4.C74H43BN4/c1-83-47-27-35-51(36-28-47)85-67-18-7-5-14-55(67)61-40-65-71-63(76(61)85)38-59-53-12-3-9-20-69(53)87(50-33-25-46(43-82)26-34-50)78(59)73(71)57-16-10-15-56-72-70-62(37-58-52-11-2-8-19-68(52)86(77(58)72)49-31-23-45(42-81)24-32-49)75-60(39-64(70)79(65)74(56)57)54-13-4-6-17-66(54)84(75)48-29-21-44(41-80)22-30-48;1-78(2,3)46-40-57-75-71-55(42-65-73(75)53-34-18-22-38-63(53)80(65)47-24-8-4-9-25-47)69-51-32-16-20-36-61(51)82(49-28-12-6-13-29-49)67(69)44-59(71)79-60-45-68-70(52-33-17-21-37-62(52)83(68)50-30-14-7-15-31-50)56-43-66-74(76(72(56)60)58(41-46)77(57)79)54-35-19-23-39-64(54)81(66)48-26-10-5-11-27-48;1-78(2,3)46-40-57-73-69-59(44-67-71(73)53-34-18-22-38-65(53)80(67)47-24-8-4-9-25-47)76-55(51-32-16-20-36-63(51)82(76)49-28-12-6-13-29-49)42-61(69)79-62-43-56-52-33-17-21-37-64(52)83(50-30-14-7-15-31-50)77(56)60-45-68-72(74(70(60)62)58(41-46)75(57)79)54-35-19-23-39-66(54)81(68)48-26-10-5-11-27-48;1-5-22-44(23-6-1)76-62-36-17-15-32-50(62)56-42-60-66-58(71(56)76)40-54-48-30-13-19-38-64(48)78(46-26-9-3-10-27-46)73(54)68(66)52-34-21-35-53-69-67-59(41-55-49-31-14-20-39-65(49)79(74(55)69)47-28-11-4-12-29-47)72-57(43-61(67)75(60)70(52)53)51-33-16-18-37-63(51)77(72)45-24-7-2-8-25-45/h2-40H;2*4-45H,1-3H3;1-43H/i10D,15D,16D;;;21D,34D,35D
InChIKeyMOLXVJPWZZIBDK-FUTDNNEHSA-N
MW4214.28 g/mol
LogP70.19
Rot. Bonds16

About 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene

4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene (PubChem CID 159625814) has the molecular formula C308H184B4N20 and a molecular weight of 4214.28 g/mol. Its IUPAC name is 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene.

Molecular Properties

Compound Name4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene
PubChem CID159625814
Molecular FormulaC308H184B4N20
Molecular Weight4214.28 g/mol
Exact Mass4211.58
IUPAC Name4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c(c4cc4c1c1ccccc1n4-c1ccccc1)c1ccccc1n5-c1ccccc1)B3c1cc3c(c4cc5c(c-2c14)c1ccccc1n5-c1ccccc1)c1ccccc1n3-c1ccccc1.CC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c1c1ccccc1n4-c1ccccc1)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c(c-2c13)c1ccccc1n4-c1ccccc1.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccc([N+]#[C-])cc6)c5c4cc4c5ccccc5n(-c5ccc(C#N)cc5)c14)B3c1cc3c4ccccc4n(-c4ccc(C#N)cc4)c3c3cc4c5ccccc5n(-c5ccc(C#N)cc5)c4c-2c13.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c5ccccc5n(-c5ccccc5)c14)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c5ccccc5n(-c5ccccc5)c4c-2c13
InChIInChI=1S/C78H39BN8.2C78H51BN4.C74H43BN4/c1-83-47-27-35-51(36-28-47)85-67-18-7-5-14-55(67)61-40-65-71-63(76(61)85)38-59-53-12-3-9-20-69(53)87(50-33-25-46(43-82)26-34-50)78(59)73(71)57-16-10-15-56-72-70-62(37-58-52-11-2-8-19-68(52)86(77(58)72)49-31-23-45(42-81)24-32-49)75-60(39-64(70)79(65)74(56)57)54-13-4-6-17-66(54)84(75)48-29-21-44(41-80)22-30-48;1-78(2,3)46-40-57-75-71-55(42-65-73(75)53-34-18-22-38-63(53)80(65)47-24-8-4-9-25-47)69-51-32-16-20-36-61(51)82(49-28-12-6-13-29-49)67(69)44-59(71)79-60-45-68-70(52-33-17-21-37-62(52)83(68)50-30-14-7-15-31-50)56-43-66-74(76(72(56)60)58(41-46)77(57)79)54-35-19-23-39-64(54)81(66)48-26-10-5-11-27-48;1-78(2,3)46-40-57-73-69-59(44-67-71(73)53-34-18-22-38-65(53)80(67)47-24-8-4-9-25-47)76-55(51-32-16-20-36-63(51)82(76)49-28-12-6-13-29-49)42-61(69)79-62-43-56-52-33-17-21-37-64(52)83(50-30-14-7-15-31-50)77(56)60-45-68-72(74(70(60)62)58(41-46)75(57)79)54-35-19-23-39-66(54)81(68)48-26-10-5-11-27-48;1-5-22-44(23-6-1)76-62-36-17-15-32-50(62)56-42-60-66-58(71(56)76)40-54-48-30-13-19-38-64(48)78(46-26-9-3-10-27-46)73(54)68(66)52-34-21-35-53-69-67-59(41-55-49-31-14-20-39-65(49)79(74(55)69)47-28-11-4-12-29-47)72-57(43-61(67)75(60)70(52)53)51-33-16-18-37-63(51)77(72)45-24-7-2-8-25-45/h2-40H;2*4-45H,1-3H3;1-43H/i10D,15D,16D;;;21D,34D,35D
InChIKeyMOLXVJPWZZIBDK-FUTDNNEHSA-N
XLogP70.19
TPSA154.61 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms332
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004214.28
LogP ≤ 570.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene with MolForge

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Related Compounds

11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile
CID 154593530
4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile
CID 154593482
20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene
CID 148650191
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
CID 140877338
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
4-[3-[3-[3,5-bis[9-(4-isocyanophenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-cyanophenyl)carbazol-3-yl]-4-methylphenyl]carbazol-9-yl]benzonitrile;3-[3-[3,5-bis[9-(4-methoxyphenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-methoxyphenyl)carbazol-3-yl]-2-methylphenyl]-9-(4-methoxyphenyl)carbazole
CID 157385324
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
CID 155656793
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 155656596
27-isocyano-20-(9-phenylcarbazol-2-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile
CID 170669870

Frequently Asked Questions

What is the IUPAC name of 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene?
The IUPAC name of 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene (CID 159625814) is 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene.
What is the SMILES notation for 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene?
The canonical SMILES for 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene is CC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c(c4cc4c1c1ccccc1n4-c1ccccc1)c1ccccc1n5-c1ccccc1)B3c1cc3c(c4cc5c(c-2c14)c1ccccc1n5-c1ccccc1)c1ccccc1n3-c1ccccc1.CC(C)(C)c1cc2c3c(c1)-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c1c1ccccc1n4-c1ccccc1)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c(c-2c13)c1ccccc1n4-c1ccccc1.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccc([N+]#[C-])cc6)c5c4cc4c5ccccc5n(-c5ccc(C#N)cc5)c14)B3c1cc3c4ccccc4n(-c4ccc(C#N)cc4)c3c3cc4c5ccccc5n(-c5ccc(C#N)cc5)c4c-2c13.[2H]c1c([2H])c2c3c(c1[2H])-c1c4c(cc5c6ccccc6n(-c6ccccc6)c5c4cc4c5ccccc5n(-c5ccccc5)c14)B3c1cc3c4ccccc4n(-c4ccccc4)c3c3cc4c5ccccc5n(-c5ccccc5)c4c-2c13.
What is the InChIKey of 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene?
The InChIKey is MOLXVJPWZZIBDK-FUTDNNEHSA-N. The full InChI is InChI=1S/C78H39BN8.2C78H51BN4.C74H43BN4/c1-83-47-27-35-51(36-28-47)85-67-18-7-5-14-55(67)61-40-65-71-63(76(61)85)38-59-53-12-3-9-20-69(53)87(50-33-25-46(43-82)26-34-50)78(59)73(71)57-16-10-15-56-72-70-62(37-58-52-11-2-8-19-68(52)86(77(58)72)49-31-23-45(42-81)24-32-49)75-60(39-64(70)79(65)74(56)57)54-13-4-6-17-66(54)84(75)48-29-21-44(41-80)22-30-48;1-78(2,3)46-40-57-75-71-55(42-65-73(75)53-34-18-22-38-63(53)80(65)47-24-8-4-9-25-47)69-51-32-16-20-36-61(51)82(49-28-12-6-13-29-49)67(69)44-59(71)79-60-45-68-70(52-33-17-21-37-62(52)83(68)50-30-14-7-15-31-50)56-43-66-74(76(72(56)60)58(41-46)77(57)79)54-35-19-23-39-64(54)81(66)48-26-10-5-11-27-48;1-78(2,3)46-40-57-73-69-59(44-67-71(73)53-34-18-22-38-65(53)80(67)47-24-8-4-9-25-47)76-55(51-32-16-20-36-63(51)82(76)49-28-12-6-13-29-49)42-61(69)79-62-43-56-52-33-17-21-37-64(52)83(50-30-14-7-15-31-50)77(56)60-45-68-72(74(70(60)62)58(41-46)75(57)79)54-35-19-23-39-66(54)81(68)48-26-10-5-11-27-48;1-5-22-44(23-6-1)76-62-36-17-15-32-50(62)56-42-60-66-58(71(56)76)40-54-48-30-13-19-38-64(48)78(46-26-9-3-10-27-46)73(54)68(66)52-34-21-35-53-69-67-59(41-55-49-31-14-20-39-65(49)79(74(55)69)47-28-11-4-12-29-47)72-57(43-61(67)75(60)70(52)53)51-33-16-18-37-63(51)77(72)45-24-7-2-8-25-45/h2-40H;2*4-45H,1-3H3;1-43H/i10D,15D,16D;;;21D,34D,35D.
What are the key properties of 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene?
4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene has a molecular weight of 4214.28 g/mol, XLogP of 70.19, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11,32-bis(4-cyanophenyl)-26,27,28-trideuterio-43-(4-isocyanophenyl)-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaen-22-yl]benzonitrile;27-tert-butyl-5,16,38,49-tetraphenyl-5,16,38,49-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.06,11.015,23.017,22.025,53.031,39.032,37.042,50.043,48.024,55.052,54]pentapentaconta-2,4(12),6,8,10,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),43,45,47,51-pentacosaene;27-tert-butyl-11,16,38,43-tetraphenyl-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene;26,27,28-trideuterio-11,22,32,43-tetraphenyl-11,22,32,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.016,21.025,53.031,39.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13(55),14,16,18,20,23,25(53),26,28,30,33,35,37,39,41(54),42(50),44,46,48,51-pentacosaene is sourced from PubChem (CID 159625814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).