7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene

C57H38B3N3O — CID 159578112

IUPAC7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6c(cc(c2c63)N4c2ccccc2)-n2c3ccccc3c3cccc5c32)c(C)c1
InChIInChI=1S/C57H38B3N3O/c1-33-28-34(2)53(35(3)29-33)60-41-22-10-14-27-51(41)64-52-32-48-43(30-44(52)60)59-40-21-9-13-26-47(40)63-46-25-12-8-20-39(46)58-42-23-15-19-38-37-18-7-11-24-45(37)62(56(38)42)50-31-49(54(59)57(63)55(50)58)61(48)36-16-5-4-6-17-36/h4-32H,1-3H3
InChIKeyOSDKBQGRMUAXSL-UHFFFAOYSA-N
MW813.39 g/mol
LogP7.56
Rot. Bonds2

About 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene

7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene (PubChem CID 159578112) has the molecular formula C57H38B3N3O and a molecular weight of 813.39 g/mol. Its IUPAC name is 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene.

Molecular Properties

Compound Name7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene
PubChem CID159578112
Molecular FormulaC57H38B3N3O
Molecular Weight813.39 g/mol
Exact Mass813.33
IUPAC Name7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6c(cc(c2c63)N4c2ccccc2)-n2c3ccccc3c3cccc5c32)c(C)c1
InChIInChI=1S/C57H38B3N3O/c1-33-28-34(2)53(35(3)29-33)60-41-22-10-14-27-51(41)64-52-32-48-43(30-44(52)60)59-40-21-9-13-26-47(40)63-46-25-12-8-20-39(46)58-42-23-15-19-38-37-18-7-11-24-45(37)62(56(38)42)50-31-49(54(59)57(63)55(50)58)61(48)36-16-5-4-6-17-36/h4-32H,1-3H3
InChIKeyOSDKBQGRMUAXSL-UHFFFAOYSA-N
XLogP7.56
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.39
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene with MolForge

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Related Compounds

7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene
CID 157149053
2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 162209043
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757285
20,30,40-trimethyl-27,33,37-tris(2,4,6-trimethylphenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18,20,22(56),24,28(54),29,31,34(53),35,38(55),39,41,44,46,48,51-tetracosaene
CID 162714432
30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine
CID 162714351
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
CID 169037998
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 159272798
18,32-di(carbazol-9-yl)-15,25,35-triphenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene;18-N,18-N,32-N,32-N,15,25,35-heptakis-phenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene-18,32-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 159638078

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene?
The IUPAC name of 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene (CID 159578112) is 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene.
What is the SMILES notation for 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene?
The canonical SMILES for 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene is Cc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6c(cc(c2c63)N4c2ccccc2)-n2c3ccccc3c3cccc5c32)c(C)c1.
What is the InChIKey of 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene?
The InChIKey is OSDKBQGRMUAXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38B3N3O/c1-33-28-34(2)53(35(3)29-33)60-41-22-10-14-27-51(41)64-52-32-48-43(30-44(52)60)59-40-21-9-13-26-47(40)63-46-25-12-8-20-39(46)58-42-23-15-19-38-37-18-7-11-24-45(37)62(56(38)42)50-31-49(54(59)57(63)55(50)58)61(48)36-16-5-4-6-17-36/h4-32H,1-3H3.
What are the key properties of 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene?
7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene has a molecular weight of 813.39 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene is sourced from PubChem (CID 159578112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).