9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene

C275H213B12N5O24 — CID 163664162

IUPAC9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene
SMILESCC(C)(C)c1c2c(cc3c1Oc1cccc4c1B3c1cc3c(c(C(C)(C)C)c1O4)Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)O2.CCC(C)(C)c1cc2c3c(c1)Oc1c(cc4c(c1C(C)(C)C)Oc1cc(C(C)(C)CC)cc5c1B4c1cc4c(c(C(C)(C)C)c1O5)Oc1cc(C(C)(C)CC)cc5c1B4c1cc(C(C)(C)C)ccc1O5)B3c1cc(C(C)(C)C)ccc1O2.Cc1ccc2c(c1)B1c3cc4c(cc3Oc3cc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc(c31)O2)Oc1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)cc2c1B4c1cc3c(cc1O2)Oc1cc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc2c1B3c1cc(C)ccc1O2.c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1cc2c(cc1O3)Oc1cccc3c1B2c1cc2c(cc1O3)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccccc1O3
InChIInChI=1S/C86H58B3N3O6.C73H83B3O6.C66H35B3N2O6.C50H37B3O6/c1-43-9-17-66-54(25-43)55-26-44(2)10-18-67(55)90(66)51-33-78-84-80(35-51)95-74-41-76-64(39-62(74)87(84)60-31-49(7)15-23-72(60)93-78)89-65-40-63-75(42-77(65)98-83-38-53(37-82(97-76)86(83)89)92-70-21-13-47(5)29-58(70)59-30-48(6)14-22-71(59)92)96-81-36-52(34-79-85(81)88(63)61-32-50(8)16-24-73(61)94-79)91-68-19-11-45(3)27-56(68)57-28-46(4)12-20-69(57)91;1-22-71(16,17)41-31-52-60-54(33-41)79-63-46(74(60)44-29-39(67(4,5)6)25-27-50(44)77-52)37-48-65(58(63)69(10,11)12)81-56-35-43(73(20,21)24-3)36-57-62(56)76(48)49-38-47-64(59(66(49)82-57)70(13,14)15)80-55-34-42(72(18,19)23-2)32-53-61(55)75(47)45-30-40(68(7,8)9)26-28-51(45)78-53;1-7-20-48-38(14-1)39-15-2-8-21-49(39)70(48)36-28-60-65-62(30-36)76-58-34-56-46(32-44(58)67(65)42-18-5-11-24-52(42)72-60)69-47-33-45-59(35-57(47)75-55-27-13-26-54(74-56)64(55)69)77-63-31-37(29-61-66(63)68(45)43-19-6-12-25-53(43)73-61)71-50-22-9-3-16-40(50)41-17-4-10-23-51(41)71;1-49(2,3)40-45-28(51-26-14-7-9-16-32(26)54-34-18-11-20-36(56-45)42(34)51)24-30-47(40)58-38-22-13-23-39-44(38)53(30)31-25-29-46(41(48(31)59-39)50(4,5)6)57-37-21-12-19-35-43(37)52(29)27-15-8-10-17-33(27)55-35/h9-42H,1-8H3;25-38H,22-24H2,1-21H3;1-35H;7-25H,1-6H3
InChIKeyIWYBLTDSKZEVLP-UHFFFAOYSA-N
MW4101.48 g/mol
LogP46.28
Rot. Bonds11

About 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene

9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene (PubChem CID 163664162) has the molecular formula C275H213B12N5O24 and a molecular weight of 4101.48 g/mol. Its IUPAC name is 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene.

Molecular Properties

Compound Name9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene
PubChem CID163664162
Molecular FormulaC275H213B12N5O24
Molecular Weight4101.48 g/mol
Exact Mass4100.67
IUPAC Name9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene
SMILESCC(C)(C)c1c2c(cc3c1Oc1cccc4c1B3c1cc3c(c(C(C)(C)C)c1O4)Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)O2.CCC(C)(C)c1cc2c3c(c1)Oc1c(cc4c(c1C(C)(C)C)Oc1cc(C(C)(C)CC)cc5c1B4c1cc4c(c(C(C)(C)C)c1O5)Oc1cc(C(C)(C)CC)cc5c1B4c1cc(C(C)(C)C)ccc1O5)B3c1cc(C(C)(C)C)ccc1O2.Cc1ccc2c(c1)B1c3cc4c(cc3Oc3cc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc(c31)O2)Oc1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)cc2c1B4c1cc3c(cc1O2)Oc1cc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc2c1B3c1cc(C)ccc1O2.c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1cc2c(cc1O3)Oc1cccc3c1B2c1cc2c(cc1O3)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccccc1O3
InChIInChI=1S/C86H58B3N3O6.C73H83B3O6.C66H35B3N2O6.C50H37B3O6/c1-43-9-17-66-54(25-43)55-26-44(2)10-18-67(55)90(66)51-33-78-84-80(35-51)95-74-41-76-64(39-62(74)87(84)60-31-49(7)15-23-72(60)93-78)89-65-40-63-75(42-77(65)98-83-38-53(37-82(97-76)86(83)89)92-70-21-13-47(5)29-58(70)59-30-48(6)14-22-71(59)92)96-81-36-52(34-79-85(81)88(63)61-32-50(8)16-24-73(61)94-79)91-68-19-11-45(3)27-56(68)57-28-46(4)12-20-69(57)91;1-22-71(16,17)41-31-52-60-54(33-41)79-63-46(74(60)44-29-39(67(4,5)6)25-27-50(44)77-52)37-48-65(58(63)69(10,11)12)81-56-35-43(73(20,21)24-3)36-57-62(56)76(48)49-38-47-64(59(66(49)82-57)70(13,14)15)80-55-34-42(72(18,19)23-2)32-53-61(55)75(47)45-30-40(68(7,8)9)26-28-51(45)78-53;1-7-20-48-38(14-1)39-15-2-8-21-49(39)70(48)36-28-60-65-62(30-36)76-58-34-56-46(32-44(58)67(65)42-18-5-11-24-52(42)72-60)69-47-33-45-59(35-57(47)75-55-27-13-26-54(74-56)64(55)69)77-63-31-37(29-61-66(63)68(45)43-19-6-12-25-53(43)73-61)71-50-22-9-3-16-40(50)41-17-4-10-23-51(41)71;1-49(2,3)40-45-28(51-26-14-7-9-16-32(26)54-34-18-11-20-36(56-45)42(34)51)24-30-47(40)58-38-22-13-23-39-44(38)53(30)31-25-29-46(41(48(31)59-39)50(4,5)6)57-37-21-12-19-35-43(37)52(29)27-15-8-10-17-33(27)55-35/h9-42H,1-8H3;25-38H,22-24H2,1-21H3;1-35H;7-25H,1-6H3
InChIKeyIWYBLTDSKZEVLP-UHFFFAOYSA-N
XLogP46.28
TPSA246.17 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004101.48
LogP ≤ 546.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene 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

CID 46881224
CID 46881224
CID 137554973
CID 137554973
CID 162211531
CID 162211531
CID 163645118
CID 163645118
CID 163675378
CID 163675378
CID 163678454
CID 163678454
CID 170532797
CID 170532797
CID 157289276
CID 157289276
CID 162713631
CID 162713631
CID 162713667
CID 162713667
CID 162713669
CID 162713669
CID 162713863
CID 162713863

Frequently Asked Questions

What is the IUPAC name of 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene?
The IUPAC name of 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene (CID 163664162) is 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene.
What is the SMILES notation for 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene?
The canonical SMILES for 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene is CC(C)(C)c1c2c(cc3c1Oc1cccc4c1B3c1cc3c(c(C(C)(C)C)c1O4)Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)O2.CCC(C)(C)c1cc2c3c(c1)Oc1c(cc4c(c1C(C)(C)C)Oc1cc(C(C)(C)CC)cc5c1B4c1cc4c(c(C(C)(C)C)c1O5)Oc1cc(C(C)(C)CC)cc5c1B4c1cc(C(C)(C)C)ccc1O5)B3c1cc(C(C)(C)C)ccc1O2.Cc1ccc2c(c1)B1c3cc4c(cc3Oc3cc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc(c31)O2)Oc1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)cc2c1B4c1cc3c(cc1O2)Oc1cc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc2c1B3c1cc(C)ccc1O2.c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1cc2c(cc1O3)Oc1cccc3c1B2c1cc2c(cc1O3)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccccc1O3.
What is the InChIKey of 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene?
The InChIKey is IWYBLTDSKZEVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58B3N3O6.C73H83B3O6.C66H35B3N2O6.C50H37B3O6/c1-43-9-17-66-54(25-43)55-26-44(2)10-18-67(55)90(66)51-33-78-84-80(35-51)95-74-41-76-64(39-62(74)87(84)60-31-49(7)15-23-72(60)93-78)89-65-40-63-75(42-77(65)98-83-38-53(37-82(97-76)86(83)89)92-70-21-13-47(5)29-58(70)59-30-48(6)14-22-71(59)92)96-81-36-52(34-79-85(81)88(63)61-32-50(8)16-24-73(61)94-79)91-68-19-11-45(3)27-56(68)57-28-46(4)12-20-69(57)91;1-22-71(16,17)41-31-52-60-54(33-41)79-63-46(74(60)44-29-39(67(4,5)6)25-27-50(44)77-52)37-48-65(58(63)69(10,11)12)81-56-35-43(73(20,21)24-3)36-57-62(56)76(48)49-38-47-64(59(66(49)82-57)70(13,14)15)80-55-34-42(72(18,19)23-2)32-53-61(55)75(47)45-30-40(68(7,8)9)26-28-51(45)78-53;1-7-20-48-38(14-1)39-15-2-8-21-49(39)70(48)36-28-60-65-62(30-36)76-58-34-56-46(32-44(58)67(65)42-18-5-11-24-52(42)72-60)69-47-33-45-59(35-57(47)75-55-27-13-26-54(74-56)64(55)69)77-63-31-37(29-61-66(63)68(45)43-19-6-12-25-53(43)73-61)71-50-22-9-3-16-40(50)41-17-4-10-23-51(41)71;1-49(2,3)40-45-28(51-26-14-7-9-16-32(26)54-34-18-11-20-36(56-45)42(34)51)24-30-47(40)58-38-22-13-23-39-44(38)53(30)31-25-29-46(41(48(31)59-39)50(4,5)6)57-37-21-12-19-35-43(37)52(29)27-15-8-10-17-33(27)55-35/h9-42H,1-8H3;25-38H,22-24H2,1-21H3;1-35H;7-25H,1-6H3.
What are the key properties of 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene?
9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene has a molecular weight of 4101.48 g/mol, XLogP of 46.28, 11 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[15,35-bis(3,6-dimethylcarbazol-9-yl)-8,42-dimethyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaen-25-yl]-3,6-dimethylcarbazole;9-(35-carbazol-9-yl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaen-15-yl)carbazole;20,30-ditert-butyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene;8,20,30,42-tetratert-butyl-15,25,35-tris(2-methylbutan-2-yl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene is sourced from PubChem (CID 163664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).