18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C458H299B12N25O9S7 — CID 167617442

About 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 167617442) has the molecular formula C458H299B12N25O9S7 and a molecular weight of 6650.81 g/mol. Its IUPAC name is 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 167617442
• Molecular Formula: C458H299B12N25O9S7
• Molecular Weight: 6650.81 g/mol
• Exact Mass: 6647.29
• IUPAC Name: 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.c1ccc(-c2c(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c43)S5)ccc3oc4ccccc4c23)cc1.c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc2c64)B2c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c42)S5)oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c6ccccc6n(-c6ccccc6)c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5oc6ccccc6c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1
• InChI: InChI=1S/C80H56B2N4OS.C78H51B2N5OS.2C78H50B2N4O2S.C72H46B2N4O2S.C72H46B2N4OS2/c1-53-39-43-55(44-40-53)64-33-22-34-65(56-45-41-54(2)42-46-56)80(64)86-71-52-76-69(51-68(71)82-67-36-19-21-38-74(67)87-75-49-62(47-72(86)78(75)82)83(57-23-8-3-9-24-57)58-25-10-4-11-26-58)81-66-35-18-20-37-70(66)85(61-31-16-7-17-32-61)73-48-63(50-77(88-76)79(73)81)84(59-27-12-5-13-28-59)60-29-14-6-15-30-60;1-7-26-52(27-8-1)81(53-28-9-2-10-29-53)58-46-70-76-73(48-58)86-72-45-24-21-41-63(72)80(76)64-50-65-74(51-69(64)85(70)68-44-25-39-61-60-38-19-22-42-66(60)84(78(61)68)57-36-17-6-18-37-57)87-75-49-59(82(54-30-11-3-12-31-54)55-32-13-4-14-33-55)47-71-77(75)79(65)62-40-20-23-43-67(62)83(71)56-34-15-5-16-35-56;1-7-25-51(26-8-1)60-47-61-59-37-19-23-41-71(59)85-73(61)49-67(60)84-68-50-75-65(48-64(68)80-63-39-21-24-42-72(63)86-74-45-57(43-69(84)77(74)80)81(52-27-9-2-10-28-52)53-29-11-3-12-30-53)79-62-38-20-22-40-66(62)83(56-35-17-6-18-36-56)70-44-58(46-76(87-75)78(70)79)82(54-31-13-4-14-32-54)55-33-15-5-16-34-55;1-7-25-51(26-8-1)75-65(43-44-71-76(75)59-37-19-23-41-69(59)85-71)84-66-50-73-63(49-62(66)80-61-39-21-24-42-70(61)86-72-47-57(45-67(84)77(72)80)81(52-27-9-2-10-28-52)53-29-11-3-12-30-53)79-60-38-20-22-40-64(60)83(56-35-17-6-18-36-56)68-46-58(48-74(87-73)78(68)79)82(54-31-13-4-14-32-54)55-33-15-5-16-34-55;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-71-67(43-52)80-65-39-21-18-35-56(65)74(71)57-45-58-68(46-61(57)78(62)60-37-22-40-66-70(60)54-33-16-20-38-64(54)79-66)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-63-72(69)73(58)55-34-17-19-36-59(55)77(63)51-31-14-5-15-32-51;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-71-65(43-52)79-64-38-20-18-35-56(64)74(71)57-45-58-68(46-61(57)78(62)60-37-22-40-67-70(60)54-33-16-21-39-66(54)80-67)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-63-72(69)73(58)55-34-17-19-36-59(55)77(63)51-31-14-5-15-32-51/h3-52H,1-2H3;1-51H;2*1-50H;2*1-46H
• InChIKey: LYFAOBWXJNTAHZ-UHFFFAOYSA-N
• XLogP: 101.22
• TPSA: 177.49 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 53
• Heavy Atoms: 511
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6650.81
LogP ≤ 5	101.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 167617442) is 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.c1ccc(-c2c(N3c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c43)S5)ccc3oc4ccccc4c23)cc1.c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6ccccc6Oc6cc(N(c7ccccc7)c7ccccc7)cc2c64)B2c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c42)S5)oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c6ccccc6n(-c6ccccc6)c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5oc6ccccc6c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)S5)cc1.

What is the InChIKey of 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is LYFAOBWXJNTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56B2N4OS.C78H51B2N5OS.2C78H50B2N4O2S.C72H46B2N4O2S.C72H46B2N4OS2/c1-53-39-43-55(44-40-53)64-33-22-34-65(56-45-41-54(2)42-46-56)80(64)86-71-52-76-69(51-68(71)82-67-36-19-21-38-74(67)87-75-49-62(47-72(86)78(75)82)83(57-23-8-3-9-24-57)58-25-10-4-11-26-58)81-66-35-18-20-37-70(66)85(61-31-16-7-17-32-61)73-48-63(50-77(88-76)79(73)81)84(59-27-12-5-13-28-59)60-29-14-6-15-30-60;1-7-26-52(27-8-1)81(53-28-9-2-10-29-53)58-46-70-76-73(48-58)86-72-45-24-21-41-63(72)80(76)64-50-65-74(51-69(64)85(70)68-44-25-39-61-60-38-19-22-42-66(60)84(78(61)68)57-36-17-6-18-37-57)87-75-49-59(82(54-30-11-3-12-31-54)55-32-13-4-14-33-55)47-71-77(75)79(65)62-40-20-23-43-67(62)83(71)56-34-15-5-16-35-56;1-7-25-51(26-8-1)60-47-61-59-37-19-23-41-71(59)85-73(61)49-67(60)84-68-50-75-65(48-64(68)80-63-39-21-24-42-72(63)86-74-45-57(43-69(84)77(74)80)81(52-27-9-2-10-28-52)53-29-11-3-12-30-53)79-62-38-20-22-40-66(62)83(56-35-17-6-18-36-56)70-44-58(46-76(87-75)78(70)79)82(54-31-13-4-14-32-54)55-33-15-5-16-34-55;1-7-25-51(26-8-1)75-65(43-44-71-76(75)59-37-19-23-41-69(59)85-71)84-66-50-73-63(49-62(66)80-61-39-21-24-42-70(61)86-72-47-57(45-67(84)77(72)80)81(52-27-9-2-10-28-52)53-29-11-3-12-30-53)79-60-38-20-22-40-64(60)83(56-35-17-6-18-36-56)68-46-58(48-74(87-73)78(68)79)82(54-31-13-4-14-32-54)55-33-15-5-16-34-55;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-71-67(43-52)80-65-39-21-18-35-56(65)74(71)57-45-58-68(46-61(57)78(62)60-37-22-40-66-70(60)54-33-16-20-38-64(54)79-66)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-63-72(69)73(58)55-34-17-19-36-59(55)77(63)51-31-14-5-15-32-51;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-71-65(43-52)79-64-38-20-18-35-56(64)74(71)57-45-58-68(46-61(57)78(62)60-37-22-40-67-70(60)54-33-16-21-39-66(54)80-67)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-63-72(69)73(58)55-34-17-19-36-59(55)77(63)51-31-14-5-15-32-51/h3-52H,1-2H3;1-51H;2*1-50H;2*1-46H.

What are the key properties of 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 6650.81 g/mol, XLogP of 101.22, 53 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2,6-bis(4-methylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzofuran-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(9-phenylcarbazol-1-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(1-phenyldibenzofuran-2-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-phenyldibenzofuran-3-yl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 167617442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).