3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine

C216H154B2BrN15O3 — CID 158542941

About 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine

3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine (PubChem CID 158542941) has the molecular formula C216H154B2BrN15O3 and a molecular weight of 3109.24 g/mol. Its IUPAC name is 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine.

Molecular Properties

• Compound Name: 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine
• PubChem CID: 158542941
• Molecular Formula: C216H154B2BrN15O3
• Molecular Weight: 3109.24 g/mol
• Exact Mass: 3106.17
• IUPAC Name: 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine
• SMILES: Brc1cccc2c1c1ccccc1n2-c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Oc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.c1ccc(N(c2ccccc2)c2cc(Oc3cccc4c3c3ccccc3n4-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c5c(c2O3)c2ccccc2n5-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C72H47B2N5O.C72H53N5O.C42H30BrN3.C30H24N2O/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-64-69-65(44-54)79-61-40-22-19-37-56(61)68-71(79)59(73(69)57-38-20-23-41-62(57)77(64)52-33-15-5-16-34-52)47-60-72(68)80-67-46-55(76(50-29-11-3-12-30-50)51-31-13-4-14-32-51)45-66-70(67)74(60)58-39-21-24-42-63(58)78(66)53-35-17-6-18-36-53;1-9-28-54(29-10-1)73(55-30-11-2-12-31-55)62-48-63(74(56-32-13-3-14-33-56)57-34-15-4-16-35-57)50-64(49-62)77-69-45-26-25-44-68(69)72-70(77)46-27-47-71(72)78-67-52-65(75(58-36-17-5-18-37-58)59-38-19-6-20-39-59)51-66(53-67)76(60-40-21-7-22-41-60)61-42-23-8-24-43-61;43-39-25-15-27-41-42(39)38-24-13-14-26-40(38)46(41)37-29-35(44(31-16-5-1-6-17-31)32-18-7-2-8-19-32)28-36(30-37)45(33-20-9-3-10-21-33)34-22-11-4-12-23-34;33-30-22-28(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-29(23-30)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-47H;1-53H;1-30H;1-23,33H
• InChIKey: HOTCVLIQVGDXSS-UHFFFAOYSA-N
• XLogP: 56.01
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3109.24
LogP ≤ 5	56.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The IUPAC name of 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine (CID 158542941) is 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine.

What is the SMILES notation for 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The canonical SMILES for 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine is Brc1cccc2c1c1ccccc1n2-c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Oc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.c1ccc(N(c2ccccc2)c2cc(Oc3cccc4c3c3ccccc3n4-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c5c(c2O3)c2ccccc2n5-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The InChIKey is HOTCVLIQVGDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47B2N5O.C72H53N5O.C42H30BrN3.C30H24N2O/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-64-69-65(44-54)79-61-40-22-19-37-56(61)68-71(79)59(73(69)57-38-20-23-41-62(57)77(64)52-33-15-5-16-34-52)47-60-72(68)80-67-46-55(76(50-29-11-3-12-30-50)51-31-13-4-14-32-51)45-66-70(67)74(60)58-39-21-24-42-63(58)78(66)53-35-17-6-18-36-53;1-9-28-54(29-10-1)73(55-30-11-2-12-31-55)62-48-63(74(56-32-13-3-14-33-56)57-34-15-4-16-35-57)50-64(49-62)77-69-45-26-25-44-68(69)72-70(77)46-27-47-71(72)78-67-52-65(75(58-36-17-5-18-37-58)59-38-19-6-20-39-59)51-66(53-67)76(60-40-21-7-22-41-60)61-42-23-8-24-43-61;43-39-25-15-27-41-42(39)38-24-13-14-26-40(38)46(41)37-29-35(44(31-16-5-1-6-17-31)32-18-7-2-8-19-32)28-36(30-37)45(33-20-9-3-10-21-33)34-22-11-4-12-23-34;33-30-22-28(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-29(23-30)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-47H;1-53H;1-30H;1-23,33H.

What are the key properties of 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine has a molecular weight of 3109.24 g/mol, XLogP of 56.01, 36 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(N-phenylanilino)phenol;5-[4-[3,5-bis(N-phenylanilino)phenoxy]carbazol-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-(4-bromocarbazol-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;12-N,12-N,27-N,27-N,9,30-hexakis-phenyl-24-oxa-9,15,30-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine is sourced from PubChem (CID 158542941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).