28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

C309H195B8N21O10S — CID 164972899

About 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (PubChem CID 164972899) has the molecular formula C309H195B8N21O10S and a molecular weight of 4480.66 g/mol. Its IUPAC name is 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

Molecular Properties

• Compound Name: 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• PubChem CID: 164972899
• Molecular Formula: C309H195B8N21O10S
• Molecular Weight: 4480.66 g/mol
• Exact Mass: 4478.59
• IUPAC Name: 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cc5ccccc5o3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cccc5occc35)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cccc5sccc35)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3ccccn3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1
• InChI: InChI=1S/2C78H49B2N5O3.C78H49B2N5O2S.C75H48B2N6O2/c1-7-26-52(27-8-1)81(53-28-9-2-10-29-53)58-46-67-74-68(47-58)85(57-36-17-6-18-37-57)76-60-39-21-24-42-71(60)88-78(76)80(74)62-48-61-63(49-64(62)83(67)55-32-13-4-14-33-55)82(54-30-11-3-12-31-54)65-43-51(72-45-50-25-19-22-40-69(50)86-72)44-66-73(65)79(61)77-75(59-38-20-23-41-70(59)87-77)84(66)56-34-15-5-16-35-56;1-7-24-51(25-8-1)81(52-26-9-2-10-27-52)57-46-68-74-69(47-57)85(56-34-17-6-18-35-56)76-61-37-20-22-40-72(61)88-78(76)80(74)63-48-62-64(49-65(63)83(68)54-30-13-4-14-31-54)82(53-28-11-3-12-29-53)66-44-50(58-38-23-41-70-59(58)42-43-86-70)45-67-73(66)79(62)77-75(60-36-19-21-39-71(60)87-77)84(67)55-32-15-5-16-33-55;1-7-24-51(25-8-1)81(52-26-9-2-10-27-52)57-46-68-74-69(47-57)85(56-34-17-6-18-35-56)76-61-37-20-22-40-71(61)87-78(76)80(74)63-48-62-64(49-65(63)83(68)54-30-13-4-14-31-54)82(53-28-11-3-12-29-53)66-44-50(58-38-23-41-72-59(58)42-43-88-72)45-67-73(66)79(62)77-75(60-36-19-21-39-70(60)86-77)84(67)55-32-15-5-16-33-55;1-7-25-50(26-8-1)79(51-27-9-2-10-28-51)56-45-66-71-67(46-56)83(55-35-17-6-18-36-55)73-58-38-20-22-41-69(58)85-75(73)77(71)60-47-59-62(48-63(60)81(66)53-31-13-4-14-32-53)80(52-29-11-3-12-30-52)64-43-49(61-39-23-24-42-78-61)44-65-70(64)76(59)74-72(57-37-19-21-40-68(57)84-74)82(65)54-33-15-5-16-34-54/h3*1-49H;1-48H
• InChIKey: DJHBXHAUYGJBFJ-UHFFFAOYSA-N
• XLogP: 68.03
• TPSA: 209.09 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 349
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4480.66
LogP ≤ 5	68.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The IUPAC name of 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (CID 164972899) is 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

What is the SMILES notation for 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The canonical SMILES for 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cc5ccccc5o3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cccc5occc35)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3cccc5sccc35)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(-c3ccccn3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.

What is the InChIKey of 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The InChIKey is DJHBXHAUYGJBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C78H49B2N5O3.C78H49B2N5O2S.C75H48B2N6O2/c1-7-26-52(27-8-1)81(53-28-9-2-10-29-53)58-46-67-74-68(47-58)85(57-36-17-6-18-37-57)76-60-39-21-24-42-71(60)88-78(76)80(74)62-48-61-63(49-64(62)83(67)55-32-13-4-14-33-55)82(54-30-11-3-12-31-54)65-43-51(72-45-50-25-19-22-40-69(50)86-72)44-66-73(65)79(61)77-75(59-38-20-23-41-70(59)87-77)84(66)56-34-15-5-16-35-56;1-7-24-51(25-8-1)81(52-26-9-2-10-27-52)57-46-68-74-69(47-57)85(56-34-17-6-18-35-56)76-61-37-20-22-40-72(61)88-78(76)80(74)63-48-62-64(49-65(63)83(68)54-30-13-4-14-31-54)82(53-28-11-3-12-29-53)66-44-50(58-38-23-41-70-59(58)42-43-86-70)45-67-73(66)79(62)77-75(60-36-19-21-39-71(60)87-77)84(67)55-32-15-5-16-33-55;1-7-24-51(25-8-1)81(52-26-9-2-10-27-52)57-46-68-74-69(47-57)85(56-34-17-6-18-35-56)76-61-37-20-22-40-71(61)87-78(76)80(74)63-48-62-64(49-65(63)83(68)54-30-13-4-14-31-54)82(53-28-11-3-12-29-53)66-44-50(58-38-23-41-72-59(58)42-43-88-72)45-67-73(66)79(62)77-75(60-36-19-21-39-70(60)86-77)84(67)55-32-15-5-16-33-55;1-7-25-50(26-8-1)79(51-27-9-2-10-28-51)56-45-66-71-67(46-56)83(55-35-17-6-18-36-55)73-58-38-20-22-41-69(58)85-75(73)77(71)60-47-59-62(48-63(60)81(66)53-31-13-4-14-32-53)80(52-29-11-3-12-30-52)64-43-49(61-39-23-24-42-78-61)44-65-70(64)76(59)74-72(57-37-19-21-40-68(57)84-74)82(65)54-33-15-5-16-34-54/h3*1-49H;1-48H.

What are the key properties of 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine has a molecular weight of 4480.66 g/mol, XLogP of 68.03, 32 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(1-benzofuran-2-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzofuran-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;28-(1-benzothiophen-4-yl)-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine;N,N,15,21,25,31-hexakis-phenyl-28-pyridin-2-yl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is sourced from PubChem (CID 164972899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).