1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine

C192H156B2N14O2 — CID 164984932

About 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine

1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine (PubChem CID 164984932) has the molecular formula C192H156B2N14O2 and a molecular weight of 2713.08 g/mol. Its IUPAC name is 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine.

Molecular Properties

• Compound Name: 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine
• PubChem CID: 164984932
• Molecular Formula: C192H156B2N14O2
• Molecular Weight: 2713.08 g/mol
• Exact Mass: 2711.27
• IUPAC Name: 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine
• SMILES: CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1c(c3cc(C(C)(C)C)ccc3n1-c1ccccc1)N2c1ccccc1.CC(C)(C)c1ccc2occ(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4cccc(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc(N(c6ccccc6)c6cn(-c7ccccc7)c7ccc(C(C)(C)C)cc67)c5)c4)c3)c2c1
• InChI: InChI=1S/C96H75B2N7O.C96H81N7O/c1-95(2,3)64-52-54-81-77(56-64)91-93(105(81)74-50-32-15-33-51-74)97-79-62-80-83(63-82(79)101(70-42-24-11-25-43-70)84-58-75(60-86(89(84)97)103(91)72-46-28-13-29-47-72)99(66-34-16-7-17-35-66)67-36-18-8-19-37-67)102(71-44-26-12-27-45-71)85-59-76(100(68-38-20-9-21-39-68)69-40-22-10-23-41-69)61-87-90(85)98(80)94-92(104(87)73-48-30-14-31-49-73)78-57-65(96(4,5)6)53-55-88(78)106-94;1-95(2,3)70-55-57-91-89(59-70)92(68-97(91)72-35-16-7-17-36-72)102(79-49-30-14-31-50-79)87-64-83(98(73-37-18-8-19-38-73)74-39-20-9-21-40-74)62-85(66-87)100(77-45-26-12-27-46-77)81-53-34-54-82(61-81)101(78-47-28-13-29-48-78)86-63-84(99(75-41-22-10-23-42-75)76-43-24-11-25-44-76)65-88(67-86)103(80-51-32-15-33-52-80)93-69-104-94-58-56-71(60-90(93)94)96(4,5)6/h7-63H,1-6H3;7-69H,1-6H3
• InChIKey: GAECCHFNVBOENO-UHFFFAOYSA-N
• XLogP: 49.87
• TPSA: 75.02 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.08
LogP ≤ 5	49.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine?

The IUPAC name of 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine (CID 164984932) is 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine.

What is the SMILES notation for 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine?

The canonical SMILES for 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine is CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1c(c3cc(C(C)(C)C)ccc3n1-c1ccccc1)N2c1ccccc1.CC(C)(C)c1ccc2occ(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4cccc(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc(N(c6ccccc6)c6cn(-c7ccccc7)c7ccc(C(C)(C)C)cc67)c5)c4)c3)c2c1.

What is the InChIKey of 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine?

The InChIKey is GAECCHFNVBOENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H75B2N7O.C96H81N7O/c1-95(2,3)64-52-54-81-77(56-64)91-93(105(81)74-50-32-15-33-51-74)97-79-62-80-83(63-82(79)101(70-42-24-11-25-43-70)84-58-75(60-86(89(84)97)103(91)72-46-28-13-29-47-72)99(66-34-16-7-17-35-66)67-36-18-8-19-37-67)102(71-44-26-12-27-45-71)85-59-76(100(68-38-20-9-21-39-68)69-40-22-10-23-41-69)61-87-90(85)98(80)94-92(104(87)73-48-30-14-31-49-73)78-57-65(96(4,5)6)53-55-88(78)106-94;1-95(2,3)70-55-57-91-89(59-70)92(68-97(91)72-35-16-7-17-36-72)102(79-49-30-14-31-50-79)87-64-83(98(73-37-18-8-19-38-73)74-39-20-9-21-40-74)62-85(66-87)100(77-45-26-12-27-46-77)81-53-34-54-82(61-81)101(78-47-28-13-29-48-78)86-63-84(99(75-41-22-10-23-42-75)76-43-24-11-25-44-76)65-88(67-86)103(80-51-32-15-33-52-80)93-69-104-94-58-56-71(60-90(93)94)96(4,5)6/h7-63H,1-6H3;7-69H,1-6H3.

What are the key properties of 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine?

1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine has a molecular weight of 2713.08 g/mol, XLogP of 49.87, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-(N-[3-(N-(5-tert-butyl-1-benzofuran-3-yl)anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-3-N-(5-tert-butyl-1-phenylindol-3-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;11,35-ditert-butyl-18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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(13),9,11,16,18,20(42),23,26(41),27,29,32(40),33(38),34,36-heptadecaene-18,28-diamine is sourced from PubChem (CID 164984932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).