20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene

C254H134B8N10O2S10 — CID 163673893

About 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene

20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene (PubChem CID 163673893) has the molecular formula C254H134B8N10O2S10 and a molecular weight of 3765.10 g/mol. Its IUPAC name is 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene.

Molecular Properties

• Compound Name: 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene
• PubChem CID: 163673893
• Molecular Formula: C254H134B8N10O2S10
• Molecular Weight: 3765.10 g/mol
• Exact Mass: 3762.86
• IUPAC Name: 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene
• SMILES: c1cc2c3c(c1)-n1c4cc5oc6ccccc6c5cc4c4cccc(c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4cc5c(cc4n-2c13)oc1ccccc15.c1cc2c3c(c1)-n1c4cc5sc6ccccc6c5cc4c4cccc(c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4cc5c(cc4n-2c13)sc1ccccc15.c1ccc(-n2c3ccccc3c3cc4c5cccc6c5n(c4cc32)-c2cccc3c2B6c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4c5cc6c7ccccc7n(-c7ccccc7)c6cc5n-3c24)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c5cccc6c5n(c4cc32)-c2cccc3c2B6c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4c5cc6c(cc5n-3c24)C(c2ccccc2)(c2ccccc2)c2ccccc2-6)cc1
• InChI: InChI=1S/C80H46B2N2S2.C66H36B2N4S2.C54H26B2N2O2S2.C54H26B2N2S4/c1-5-21-47(22-6-1)79(48-23-7-2-8-24-48)59-33-15-13-29-51(59)55-41-57-53-31-17-35-63-77(53)83(69(57)43-61(55)79)67-37-19-39-71-75(67)81(63)65-45-66-74(46-73(65)85-71)86-72-40-20-38-68-76(72)82(66)64-36-18-32-54-58-42-56-52-30-14-16-34-60(52)80(49-25-9-3-10-26-49,50-27-11-4-12-28-50)62(56)44-70(58)84(68)78(54)64;1-3-15-37(16-4-1)69-51-25-9-7-19-39(51)43-31-45-41-21-11-23-47-65(41)71(57(45)34-55(43)69)53-27-13-29-59-63(53)67(47)49-33-50-62(36-61(49)73-59)74-60-30-14-28-54-64(60)68(50)48-24-12-22-42-46-32-44-40-20-8-10-26-52(40)70(38-17-5-2-6-18-38)56(44)35-58(46)72(54)66(42)48;1-3-17-43-27(9-1)33-21-31-29-11-5-13-35-53(29)57(41(31)24-45(33)59-43)39-15-7-19-47-51(39)55(35)37-23-38-50(26-49(37)61-47)62-48-20-8-16-40-52(48)56(38)36-14-6-12-30-32-22-34-28-10-2-4-18-44(28)60-46(34)25-42(32)58(40)54(30)36;1-3-17-43-27(9-1)33-21-31-29-11-5-13-35-53(29)57(41(31)24-47(33)59-43)39-15-7-19-45-51(39)55(35)37-23-38-50(26-49(37)61-45)62-46-20-8-16-40-52(46)56(38)36-14-6-12-30-32-22-34-28-10-2-4-18-44(28)60-48(34)25-42(32)58(40)54(30)36/h1-46H;1-36H;2*1-26H
• InChIKey: JEYSDLMOINXUGJ-UHFFFAOYSA-N
• XLogP: 49.33
• TPSA: 75.58 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3765.10
LogP ≤ 5	49.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene?

The IUPAC name of 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene (CID 163673893) is 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene.

What is the SMILES notation for 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene?

The canonical SMILES for 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene is c1cc2c3c(c1)-n1c4cc5oc6ccccc6c5cc4c4cccc(c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4cc5c(cc4n-2c13)oc1ccccc15.c1cc2c3c(c1)-n1c4cc5sc6ccccc6c5cc4c4cccc(c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4cc5c(cc4n-2c13)sc1ccccc15.c1ccc(-n2c3ccccc3c3cc4c5cccc6c5n(c4cc32)-c2cccc3c2B6c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4c5cc6c7ccccc7n(-c7ccccc7)c6cc5n-3c24)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c5cccc6c5n(c4cc32)-c2cccc3c2B6c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4c5cc6c(cc5n-3c24)C(c2ccccc2)(c2ccccc2)c2ccccc2-6)cc1.

What is the InChIKey of 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene?

The InChIKey is JEYSDLMOINXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46B2N2S2.C66H36B2N4S2.C54H26B2N2O2S2.C54H26B2N2S4/c1-5-21-47(22-6-1)79(48-23-7-2-8-24-48)59-33-15-13-29-51(59)55-41-57-53-31-17-35-63-77(53)83(69(57)43-61(55)79)67-37-19-39-71-75(67)81(63)65-45-66-74(46-73(65)85-71)86-72-40-20-38-68-76(72)82(66)64-36-18-32-54-58-42-56-52-30-14-16-34-60(52)80(49-25-9-3-10-26-49,50-27-11-4-12-28-50)62(56)44-70(58)84(68)78(54)64;1-3-15-37(16-4-1)69-51-25-9-7-19-39(51)43-31-45-41-21-11-23-47-65(41)71(57(45)34-55(43)69)53-27-13-29-59-63(53)67(47)49-33-50-62(36-61(49)73-59)74-60-30-14-28-54-64(60)68(50)48-24-12-22-42-46-32-44-40-20-8-10-26-52(40)70(38-17-5-2-6-18-38)56(44)35-58(46)72(54)66(42)48;1-3-17-43-27(9-1)33-21-31-29-11-5-13-35-53(29)57(41(31)24-45(33)59-43)39-15-7-19-47-51(39)55(35)37-23-38-50(26-49(37)61-47)62-48-20-8-16-40-52(48)56(38)36-14-6-12-30-32-22-34-28-10-2-4-18-44(28)60-46(34)25-42(32)58(40)54(30)36;1-3-17-43-27(9-1)33-21-31-29-11-5-13-35-53(29)57(41(31)24-47(33)59-43)39-15-7-19-45-51(39)55(35)37-23-38-50(26-49(37)61-45)62-46-20-8-16-40-52(46)56(38)36-14-6-12-30-32-22-34-28-10-2-4-18-44(28)60-48(34)25-42(32)58(40)54(30)36/h1-46H;1-36H;2*1-26H.

What are the key properties of 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene?

20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene has a molecular weight of 3765.10 g/mol, XLogP of 49.33, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 20,44-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,44-diphenyl-30,34-dithia-20,24,40,44-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene;20,20,44,44-tetraphenyl-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11,13(21),14,16,18,22,25(61),26,28,31,35,37,39(59),41,43(51),45,47,49,52,54,56,58(60)-heptacosaene;20,30,34,44-tetrathia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.013,21.014,19.039,59.041,53.043,51.045,50.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14,16,18,21,25(61),26,28,31,35,37,39(59),41(53),42,45,47,49,51,54,56,58(60)-heptacosaene is sourced from PubChem (CID 163673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).