15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C282H225B9N12O12 — CID 163852231

IUPAC15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3cc5c(cc3Oc3cc(-n6c7ccccc7c7ccccc76)cc(c32)O4)Nc2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C67CC8CC(CC(C8)C6)C7)cc2c53)B2c3cc5c(cc3Oc3cc(C67CC8CC(CC(C8)C6)C7)cc(c32)O4)Nc2cc(C34CC6CC(CC(C6)C3)C4)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.[2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)Oc2ccccc2B4c2cc4c(cc2N3)Oc2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2ccccc2O3)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C87H54B3N5O4.C87H60B3N5O4.C81H75B3N2O4.3C9H12/c1-48-36-49(2)87(50(3)37-48)95-74-47-79-65(45-63(74)89-61-27-11-19-35-77(61)97-81-41-52(39-75(95)85(81)89)93-70-30-14-6-22-56(70)57-23-7-15-31-71(57)93)90-64-44-62-66(46-78(64)98-82-42-53(43-83(99-79)86(82)90)94-72-32-16-8-24-58(72)59-25-9-17-33-73(59)94)91-67-38-51(40-80-84(67)88(62)60-26-10-18-34-76(60)96-80)92-68-28-12-4-20-54(68)55-21-5-13-29-69(55)92;1-54-42-55(2)87(56(3)43-54)95-74-53-79-71(51-69(74)89-67-39-23-25-41-77(67)97-81-47-64(45-75(95)85(81)89)93(59-30-14-6-15-31-59)60-32-16-7-17-33-60)90-70-50-68-72(52-78(70)98-82-48-65(49-83(99-79)86(82)90)94(61-34-18-8-19-35-61)62-36-20-9-21-37-62)91-73-44-63(46-80-84(73)88(68)66-38-22-24-40-76(66)96-80)92(57-26-10-4-11-27-57)58-28-12-5-13-29-58;1-42-12-43(2)78(44(3)13-42)86-65-32-70-62(30-60(65)83-58-9-5-7-11-68(58)88-72-26-55(24-66(86)76(72)83)80-36-48-17-49(37-80)19-50(18-48)38-80)84-61-29-59-63(31-69(61)89-73-27-56(28-74(90-70)77(73)84)81-39-51-20-52(40-81)22-53(21-51)41-81)85-64-23-54(79-33-45-14-46(34-79)16-47(15-45)35-79)25-71-75(64)82(59)57-8-4-6-10-67(57)87-71;3*1-7-4-8(2)6-9(3)5-7/h4-47,91H,1-3H3;4-53,91H,1-3H3;4-13,23-32,45-53,85H,14-22,33-41H2,1-3H3;3*4-6H,1-3H3/i;4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D;;;;
InChIKeyOVINOCFNWSXSBL-ONKCCPDISA-N
MW4101.47 g/mol
LogP54.21
Rot. Bonds18

About 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 163852231) has the molecular formula C282H225B9N12O12 and a molecular weight of 4101.47 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

Compound Name15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
PubChem CID163852231
Molecular FormulaC282H225B9N12O12
Molecular Weight4101.47 g/mol
Exact Mass4100.01
IUPAC Name15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3cc5c(cc3Oc3cc(-n6c7ccccc7c7ccccc76)cc(c32)O4)Nc2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C67CC8CC(CC(C8)C6)C7)cc2c53)B2c3cc5c(cc3Oc3cc(C67CC8CC(CC(C8)C6)C7)cc(c32)O4)Nc2cc(C34CC6CC(CC(C6)C3)C4)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.[2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)Oc2ccccc2B4c2cc4c(cc2N3)Oc2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2ccccc2O3)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C87H54B3N5O4.C87H60B3N5O4.C81H75B3N2O4.3C9H12/c1-48-36-49(2)87(50(3)37-48)95-74-47-79-65(45-63(74)89-61-27-11-19-35-77(61)97-81-41-52(39-75(95)85(81)89)93-70-30-14-6-22-56(70)57-23-7-15-31-71(57)93)90-64-44-62-66(46-78(64)98-82-42-53(43-83(99-79)86(82)90)94-72-32-16-8-24-58(72)59-25-9-17-33-73(59)94)91-67-38-51(40-80-84(67)88(62)60-26-10-18-34-76(60)96-80)92-68-28-12-4-20-54(68)55-21-5-13-29-69(55)92;1-54-42-55(2)87(56(3)43-54)95-74-53-79-71(51-69(74)89-67-39-23-25-41-77(67)97-81-47-64(45-75(95)85(81)89)93(59-30-14-6-15-31-59)60-32-16-7-17-33-60)90-70-50-68-72(52-78(70)98-82-48-65(49-83(99-79)86(82)90)94(61-34-18-8-19-35-61)62-36-20-9-21-37-62)91-73-44-63(46-80-84(73)88(68)66-38-22-24-40-76(66)96-80)92(57-26-10-4-11-27-57)58-28-12-5-13-29-58;1-42-12-43(2)78(44(3)13-42)86-65-32-70-62(30-60(65)83-58-9-5-7-11-68(58)88-72-26-55(24-66(86)76(72)83)80-36-48-17-49(37-80)19-50(18-48)38-80)84-61-29-59-63(31-69(61)89-73-27-56(28-74(90-70)77(73)84)81-39-51-20-52(40-81)22-53(21-51)41-81)85-64-23-54(79-33-45-14-46(34-79)16-47(15-45)35-79)25-71-75(64)82(59)57-8-4-6-10-67(57)87-71;3*1-7-4-8(2)6-9(3)5-7/h4-47,91H,1-3H3;4-53,91H,1-3H3;4-13,23-32,45-53,85H,14-22,33-41H2,1-3H3;3*4-6H,1-3H3/i;4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D;;;;
InChIKeyOVINOCFNWSXSBL-ONKCCPDISA-N
XLogP54.21
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms315
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004101.47
LogP ≤ 554.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene with MolForge

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Related Compounds

15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-triaza-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),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-triaza-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),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 163828435
20,30,40-trimethyl-27,33,37-tris(2,4,6-trimethylphenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18,20,22(56),24,28(54),29,31,34(53),35,38(55),39,41,44,46,48,51-tetracosaene
CID 162714432
18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713877
15,25,35-trimethyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,38-dioxa-18,22,28,32-tetraza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 170661318
18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162714176
12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine
CID 162713590
18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine;18,28,38-tri(carbazol-9-yl)-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18,28,38-tris(2,4,6-trimethylphenyl)-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 163788810
15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162714256
15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(50),34,36,39,41,43,46-henicosaene
CID 162713684
9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-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(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
CID 162713969
15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162714021
21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene
CID 162713968

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?
The IUPAC name of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 163852231) is 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.
What is the SMILES notation for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?
The canonical SMILES for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3cc5c(cc3Oc3cc(-n6c7ccccc7c7ccccc76)cc(c32)O4)Nc2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C67CC8CC(CC(C8)C6)C7)cc2c53)B2c3cc5c(cc3Oc3cc(C67CC8CC(CC(C8)C6)C7)cc(c32)O4)Nc2cc(C34CC6CC(CC(C6)C3)C4)cc3c2B5c2ccccc2O3)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.[2H]c1c([2H])c([2H])c(N(c2cc3c4c(c2)Oc2ccccc2B4c2cc4c(cc2N3)Oc2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc3c2B4c2ccccc2O3)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?
The InChIKey is OVINOCFNWSXSBL-ONKCCPDISA-N. The full InChI is InChI=1S/C87H54B3N5O4.C87H60B3N5O4.C81H75B3N2O4.3C9H12/c1-48-36-49(2)87(50(3)37-48)95-74-47-79-65(45-63(74)89-61-27-11-19-35-77(61)97-81-41-52(39-75(95)85(81)89)93-70-30-14-6-22-56(70)57-23-7-15-31-71(57)93)90-64-44-62-66(46-78(64)98-82-42-53(43-83(99-79)86(82)90)94-72-32-16-8-24-58(72)59-25-9-17-33-73(59)94)91-67-38-51(40-80-84(67)88(62)60-26-10-18-34-76(60)96-80)92-68-28-12-4-20-54(68)55-21-5-13-29-69(55)92;1-54-42-55(2)87(56(3)43-54)95-74-53-79-71(51-69(74)89-67-39-23-25-41-77(67)97-81-47-64(45-75(95)85(81)89)93(59-30-14-6-15-31-59)60-32-16-7-17-33-60)90-70-50-68-72(52-78(70)98-82-48-65(49-83(99-79)86(82)90)94(61-34-18-8-19-35-61)62-36-20-9-21-37-62)91-73-44-63(46-80-84(73)88(68)66-38-22-24-40-76(66)96-80)92(57-26-10-4-11-27-57)58-28-12-5-13-29-58;1-42-12-43(2)78(44(3)13-42)86-65-32-70-62(30-60(65)83-58-9-5-7-11-68(58)88-72-26-55(24-66(86)76(72)83)80-36-48-17-49(37-80)19-50(18-48)38-80)84-61-29-59-63(31-69(61)89-73-27-56(28-74(90-70)77(73)84)81-39-51-20-52(40-81)22-53(21-51)41-81)85-64-23-54(79-33-45-14-46(34-79)16-47(15-45)35-79)25-71-75(64)82(59)57-8-4-6-10-67(57)87-71;3*1-7-4-8(2)6-9(3)5-7/h4-47,91H,1-3H3;4-53,91H,1-3H3;4-13,23-32,45-53,85H,14-22,33-41H2,1-3H3;3*4-6H,1-3H3/i;4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D;;;;.
What are the key properties of 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?
15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 4101.47 g/mol, XLogP of 54.21, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 163852231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).