magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide

C208H149B5BrFMgN8O14 — CID 163925874

About magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide

magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide (PubChem CID 163925874) has the molecular formula C208H149B5BrFMgN8O14 and a molecular weight of 3161.79 g/mol. Its IUPAC name is magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide.

Molecular Properties

• Compound Name: magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide
• PubChem CID: 163925874
• Molecular Formula: C208H149B5BrFMgN8O14
• Molecular Weight: 3161.79 g/mol
• Exact Mass: 3159.07
• IUPAC Name: magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide
• SMILES: Cc1[c-]c(C)ccc1.Cc1cccc(C)c1B1c2ccccc2N(c2ccccc2)c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1O3)Oc1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1O3.Fc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Oc1cccc(O)c1.[Br-].[Mg+2].c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2ccccc2B4c2cc4c(cc2N3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1.c1ccc(Oc2cc(Oc3cccc(Oc4cc(Oc5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C62H41B3N2O4.C54H35B2N3O3.C54H40N2O4.C24H18FNO.C8H9.C6H6O2.BrH.Mg/c1-38-19-18-20-39(2)58(38)65-44-27-12-15-30-49(44)67(42-25-10-5-11-26-42)50-36-57-61-62(59(50)65)71-52-32-17-14-29-46(52)64(61)48-35-47-53(37-54(48)70-57)69-56-34-43(33-55-60(56)63(47)45-28-13-16-31-51(45)68-55)66(40-21-6-3-7-22-40)41-23-8-4-9-24-41;1-5-17-35(18-6-1)58(36-19-7-2-8-20-36)39-29-46-53-50(30-39)60-47-27-15-13-25-41(47)55(53)43-33-44-49(34-45(43)57-46)62-52-32-40(31-51-54(52)56(44)42-26-14-16-28-48(42)61-51)59(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-7-20-41(21-8-1)55(42-22-9-2-10-23-42)45-34-51(57-47-28-15-5-16-29-47)39-53(36-45)59-49-32-19-33-50(38-49)60-54-37-46(35-52(40-54)58-48-30-17-6-18-31-48)56(43-24-11-3-12-25-43)44-26-13-4-14-27-44;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;1-7-4-3-5-8(2)6-7;7-5-2-1-3-6(8)4-5;;/h3-37H,1-2H3;1-34,57H;1-40H;1-18H;3-5H,1-2H3;1-4,7-8H;1H;/q;;;;-1;;;+2/p-1
• InChIKey: COWYYYIXSQEAGV-UHFFFAOYSA-M
• XLogP: 42.27
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3161.79
LogP ≤ 5	42.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide?

The IUPAC name of magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide (CID 163925874) is magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide.

What is the SMILES notation for magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide?

The canonical SMILES for magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide is Cc1[c-]c(C)ccc1.Cc1cccc(C)c1B1c2ccccc2N(c2ccccc2)c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1O3)Oc1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1O3.Fc1cc(Oc2ccccc2)cc(N(c2ccccc2)c2ccccc2)c1.Oc1cccc(O)c1.[Br-].[Mg+2].c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2ccccc2B4c2cc4c(cc2N3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1.c1ccc(Oc2cc(Oc3cccc(Oc4cc(Oc5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide?

The InChIKey is COWYYYIXSQEAGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H41B3N2O4.C54H35B2N3O3.C54H40N2O4.C24H18FNO.C8H9.C6H6O2.BrH.Mg/c1-38-19-18-20-39(2)58(38)65-44-27-12-15-30-49(44)67(42-25-10-5-11-26-42)50-36-57-61-62(59(50)65)71-52-32-17-14-29-46(52)64(61)48-35-47-53(37-54(48)70-57)69-56-34-43(33-55-60(56)63(47)45-28-13-16-31-51(45)68-55)66(40-21-6-3-7-22-40)41-23-8-4-9-24-41;1-5-17-35(18-6-1)58(36-19-7-2-8-20-36)39-29-46-53-50(30-39)60-47-27-15-13-25-41(47)55(53)43-33-44-49(34-45(43)57-46)62-52-32-40(31-51-54(52)56(44)42-26-14-16-28-48(42)61-51)59(37-21-9-3-10-22-37)38-23-11-4-12-24-38;1-7-20-41(21-8-1)55(42-22-9-2-10-23-42)45-34-51(57-47-28-15-5-16-29-47)39-53(36-45)59-49-32-19-33-50(38-49)60-54-37-46(35-52(40-54)58-48-30-17-6-18-31-48)56(43-24-11-3-12-25-43)44-26-13-4-14-27-44;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;1-7-4-3-5-8(2)6-7;7-5-2-1-3-6(8)4-5;;/h3-37H,1-2H3;1-34,57H;1-40H;1-18H;3-5H,1-2H3;1-4,7-8H;1H;/q;;;;-1;;;+2/p-1.

What are the key properties of magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide?

magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide has a molecular weight of 3161.79 g/mol, XLogP of 42.27, 30 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;benzene-1,3-diol;1,3-dimethylbenzene-2-ide;33-(2,6-dimethylphenyl)-N,N,26-triphenyl-12,18,22,36-tetraoxa-26-aza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine;3-fluoro-5-phenoxy-N,N-diphenylaniline;3-phenoxy-5-[3-[3-phenoxy-5-(N-phenylanilino)phenoxy]phenoxy]-N,N-diphenylaniline;15-N,15-N,25-N,25-N-tetraphenyl-12,18,28-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;bromide is sourced from PubChem (CID 163925874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).