3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine

C198H139B2BrN12O6 — CID 159538557

About 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine

3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine (PubChem CID 159538557) has the molecular formula C198H139B2BrN12O6 and a molecular weight of 2883.90 g/mol. Its IUPAC name is 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine.

Molecular Properties

• Compound Name: 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine
• PubChem CID: 159538557
• Molecular Formula: C198H139B2BrN12O6
• Molecular Weight: 2883.90 g/mol
• Exact Mass: 2881.03
• IUPAC Name: 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine
• SMILES: Brc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2O6)B4c2ccccc2O3)cc1.c1ccc(Nc2cccc3c2c2ccccc2n3-c2cc(Oc3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc4c3c3ccccc3n4-c3cc(Oc4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C66H42B2N4O2.C66H48N4O2.C42H31N3O.C24H18BrNO/c1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-56-63-60(40-48)73-58-36-20-17-33-51(58)67(63)53-42-54-66-62(65(53)71(56)47-30-14-5-15-31-47)50-32-16-19-35-55(50)72(66)57-39-49(41-61-64(57)68(54)52-34-18-21-37-59(52)74-61)70(45-26-10-3-11-27-45)46-28-12-4-13-29-46;1-8-25-49(26-9-1)67(50-27-10-2-11-28-50)54-43-56(47-60(45-54)71-58-35-18-6-19-36-58)69(53-33-16-5-17-34-53)64-41-24-42-65-66(64)62-39-22-23-40-63(62)70(65)57-44-55(46-61(48-57)72-59-37-20-7-21-38-59)68(51-29-12-3-13-30-51)52-31-14-4-15-32-52;1-5-16-31(17-6-1)43-39-25-15-27-41-42(39)38-24-13-14-26-40(38)45(41)35-28-34(29-37(30-35)46-36-22-11-4-12-23-36)44(32-18-7-2-8-19-32)33-20-9-3-10-21-33;25-19-16-22(18-24(17-19)27-23-14-8-3-9-15-23)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-42H;1-48H;1-30,43H;1-18H
• InChIKey: MDXDTCKPRZWKLU-UHFFFAOYSA-N
• XLogP: 51.34
• TPSA: 108.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2883.90
LogP ≤ 5	51.34
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-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine?

The IUPAC name of 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine (CID 159538557) is 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine.

What is the SMILES notation for 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine?

The canonical SMILES for 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine is Brc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2O6)B4c2ccccc2O3)cc1.c1ccc(Nc2cccc3c2c2ccccc2n3-c2cc(Oc3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc4c3c3ccccc3n4-c3cc(Oc4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)c2)cc1.

What is the InChIKey of 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine?

The InChIKey is MDXDTCKPRZWKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42B2N4O2.C66H48N4O2.C42H31N3O.C24H18BrNO/c1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-56-63-60(40-48)73-58-36-20-17-33-51(58)67(63)53-42-54-66-62(65(53)71(56)47-30-14-5-15-31-47)50-32-16-19-35-55(50)72(66)57-39-49(41-61-64(57)68(54)52-34-18-21-37-59(52)74-61)70(45-26-10-3-11-27-45)46-28-12-4-13-29-46;1-8-25-49(26-9-1)67(50-27-10-2-11-28-50)54-43-56(47-60(45-54)71-58-35-18-6-19-36-58)69(53-33-16-5-17-34-53)64-41-24-42-65-66(64)62-39-22-23-40-63(62)70(65)57-44-55(46-61(48-57)72-59-37-20-7-21-38-59)68(51-29-12-3-13-30-51)52-31-14-4-15-32-52;1-5-16-31(17-6-1)43-39-25-15-27-41-42(39)38-24-13-14-26-40(38)45(41)35-28-34(29-37(30-35)46-36-22-11-4-12-23-36)44(32-18-7-2-8-19-32)33-20-9-3-10-21-33;25-19-16-22(18-24(17-19)27-23-14-8-3-9-15-23)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-42H;1-48H;1-30,43H;1-18H.

What are the key properties of 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine?

3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine has a molecular weight of 2883.90 g/mol, XLogP of 51.34, 34 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-phenoxy-N,N-diphenylaniline;12-N,12-N,27-N,27-N,24-pentakis-phenyl-9,30-dioxa-15,24-diaza-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(41),26,28,31,33,35-octadecaene-12,27-diamine;5-phenoxy-3-N-[9-[3-phenoxy-5-(N-phenylanilino)phenyl]carbazol-4-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;9-[3-phenoxy-5-(N-phenylanilino)phenyl]-N-phenylcarbazol-4-amine is sourced from PubChem (CID 159538557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).