3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane

C178H122B3Br3N8O2S4 — CID 164982697

About 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane

3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane (PubChem CID 164982697) has the molecular formula C178H122B3Br3N8O2S4 and a molecular weight of 2805.40 g/mol. Its IUPAC name is 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane.

Molecular Properties

• Compound Name: 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane
• PubChem CID: 164982697
• Molecular Formula: C178H122B3Br3N8O2S4
• Molecular Weight: 2805.40 g/mol
• Exact Mass: 2800.64
• IUPAC Name: 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane
• SMILES: BrB(Br)Br.c1ccc(-c2cccc(-c3ccccc3)c2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4csc5ccccc45)c3)c2)c2cc(C(c3ccccc3)c3csc4ccccc34)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5sc6ccccc6c5C(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3sc5ccccc5c3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)cc1
• InChI: InChI=1S/C89H58B2N4OS2.C89H64N4OS2.BBr3/c1-9-30-58(31-10-1)68-48-29-49-69(59-32-11-2-12-33-59)86(68)95-75-57-78-74(91-85-77(94(65-44-23-8-24-45-65)87-71-47-26-28-51-81(71)98-89(87)91)54-67(55-79(85)96-78)93(63-40-19-6-20-41-63)64-42-21-7-22-43-64)56-73(75)90-84-72(82(60-34-13-3-14-35-60)83-70-46-25-27-50-80(70)97-88(83)90)52-66(53-76(84)95)92(61-36-15-4-16-37-61)62-38-17-5-18-39-62;1-9-31-64(32-10-1)80-51-30-52-81(65-33-11-2-12-34-65)89(80)93(75-56-67(55-74(57-75)90(68-37-15-4-16-38-68)69-39-17-5-18-40-69)88(66-35-13-3-14-36-66)84-62-95-86-53-27-25-49-82(84)86)73-47-29-48-78(59-73)94-79-60-76(91(70-41-19-6-20-42-70)71-43-21-7-22-44-71)58-77(61-79)92(72-45-23-8-24-46-72)85-63-96-87-54-28-26-50-83(85)87;2-1(3)4/h1-57,82H;1-63,88H
• InChIKey: FSHQCNIDUUOBAP-UHFFFAOYSA-N
• XLogP: 49.05
• TPSA: 44.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2805.40
LogP ≤ 5	49.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane?

The IUPAC name of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane (CID 164982697) is 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane.

What is the SMILES notation for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane?

The canonical SMILES for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane is BrB(Br)Br.c1ccc(-c2cccc(-c3ccccc3)c2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4csc5ccccc45)c3)c2)c2cc(C(c3ccccc3)c3csc4ccccc34)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5sc6ccccc6c5C(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3sc5ccccc5c3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)cc1.

What is the InChIKey of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane?

The InChIKey is FSHQCNIDUUOBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H58B2N4OS2.C89H64N4OS2.BBr3/c1-9-30-58(31-10-1)68-48-29-49-69(59-32-11-2-12-33-59)86(68)95-75-57-78-74(91-85-77(94(65-44-23-8-24-45-65)87-71-47-26-28-51-81(71)98-89(87)91)54-67(55-79(85)96-78)93(63-40-19-6-20-41-63)64-42-21-7-22-43-64)56-73(75)90-84-72(82(60-34-13-3-14-35-60)83-70-46-25-27-50-80(70)97-88(83)90)52-66(53-76(84)95)92(61-36-15-4-16-37-61)62-38-17-5-18-39-62;1-9-31-64(32-10-1)80-51-30-52-81(65-33-11-2-12-34-65)89(80)93(75-56-67(55-74(57-75)90(68-37-15-4-16-38-68)69-39-17-5-18-40-69)88(66-35-13-3-14-36-66)84-62-95-86-53-27-25-49-82(84)86)73-47-29-48-78(59-73)94-79-60-76(91(70-41-19-6-20-42-70)71-43-21-7-22-44-71)58-77(61-79)92(72-45-23-8-24-46-72)85-63-96-87-54-28-26-50-83(85)87;2-1(3)4/h1-57,82H;1-63,88H;.

What are the key properties of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane?

3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane has a molecular weight of 2805.40 g/mol, XLogP of 49.05, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-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(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane is sourced from PubChem (CID 164982697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).