9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene

C242H139B5N10O2S4 — CID 158116104

IUPAC9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1c2ccccc2cc2c1n3-c1cccc3c1B2c1cc2ccccc2c2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1cccc3c1B2c1cccc2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.c1cc2c3c(c1)-n1c4ccc5c6ccccc6oc5c4c4cccc(c41)B3c1cccc3c4c5oc6ccccc6c5ccc4n-2c13.c1cc2c3c(c1)-n1c4ccc5c6ccccc6sc5c4c4cccc(c41)B3c1cccc3c4c5sc6ccccc6c5ccc4n-2c13.c1ccc2c3c4c(cc2c1)-n1c2cc5sc6ccccc6c5cc2c2c5ccccc5cc(c21)B4c1cc2ccccc2c2c4cc5c(cc4n-3c12)sc1ccccc15
InChIInChI=1S/C56H37BN2.C54H27BN2S2.C48H33BN2.C42H21BN2O2.C42H21BN2S2/c1-55(2)38-20-11-9-18-34(38)36-24-26-42-48(50(36)55)46-32-16-7-5-14-30(32)28-40-53(46)58(42)44-22-13-23-45-52(44)57(40)41-29-31-15-6-8-17-33(31)47-49-43(59(45)54(41)47)27-25-37-35-19-10-12-21-39(35)56(3,4)51(37)49;1-4-14-31-28(11-1)21-40-53-49(31)38-24-36-34-17-7-9-19-45(34)58-47(36)26-42(38)56(53)44-23-30-13-3-6-16-33(30)52-51(44)55(40)41-22-29-12-2-5-15-32(29)50-39-25-37-35-18-8-10-20-46(35)59-48(37)27-43(39)57(52)54(41)50;1-47(2)32-16-7-5-12-26(32)28-22-24-36-40(42(28)47)30-14-9-18-34-45(30)50(36)38-20-11-21-39-44(38)49(34)35-19-10-15-31-41-37(51(39)46(31)35)25-23-29-27-13-6-8-17-33(27)48(3,4)43(29)41;2*1-3-16-34-22(8-1)24-18-20-30-36(41(24)46-34)26-10-5-12-28-39(26)44(30)32-14-7-15-33-38(32)43(28)29-13-6-11-27-37-31(45(33)40(27)29)21-19-25-23-9-2-4-17-35(23)47-42(25)37/h5-29H,1-4H3;1-27H;5-25H,1-4H3;2*1-21H
InChIKeyFRADYABVVLXFFW-UHFFFAOYSA-N
MW3401.17 g/mol
LogP53.38
Rot. Bonds

About 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene

9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene (PubChem CID 158116104) has the molecular formula C242H139B5N10O2S4 and a molecular weight of 3401.17 g/mol. Its IUPAC name is 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene.

Molecular Properties

Compound Name9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene
PubChem CID158116104
Molecular FormulaC242H139B5N10O2S4
Molecular Weight3401.17 g/mol
Exact Mass3399.04
IUPAC Name9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1c2ccccc2cc2c1n3-c1cccc3c1B2c1cc2ccccc2c2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1cccc3c1B2c1cccc2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.c1cc2c3c(c1)-n1c4ccc5c6ccccc6oc5c4c4cccc(c41)B3c1cccc3c4c5oc6ccccc6c5ccc4n-2c13.c1cc2c3c(c1)-n1c4ccc5c6ccccc6sc5c4c4cccc(c41)B3c1cccc3c4c5sc6ccccc6c5ccc4n-2c13.c1ccc2c3c4c(cc2c1)-n1c2cc5sc6ccccc6c5cc2c2c5ccccc5cc(c21)B4c1cc2ccccc2c2c4cc5c(cc4n-3c12)sc1ccccc15
InChIInChI=1S/C56H37BN2.C54H27BN2S2.C48H33BN2.C42H21BN2O2.C42H21BN2S2/c1-55(2)38-20-11-9-18-34(38)36-24-26-42-48(50(36)55)46-32-16-7-5-14-30(32)28-40-53(46)58(42)44-22-13-23-45-52(44)57(40)41-29-31-15-6-8-17-33(31)47-49-43(59(45)54(41)47)27-25-37-35-19-10-12-21-39(35)56(3,4)51(37)49;1-4-14-31-28(11-1)21-40-53-49(31)38-24-36-34-17-7-9-19-45(34)58-47(36)26-42(38)56(53)44-23-30-13-3-6-16-33(30)52-51(44)55(40)41-22-29-12-2-5-15-32(29)50-39-25-37-35-18-8-10-20-46(35)59-48(37)27-43(39)57(52)54(41)50;1-47(2)32-16-7-5-12-26(32)28-22-24-36-40(42(28)47)30-14-9-18-34-45(30)50(36)38-20-11-21-39-44(38)49(34)35-19-10-15-31-41-37(51(39)46(31)35)25-23-29-27-13-6-8-17-33(27)48(3,4)43(29)41;2*1-3-16-34-22(8-1)24-18-20-30-36(41(24)46-34)26-10-5-12-28-39(26)44(30)32-14-7-15-33-38(32)43(28)29-13-6-11-27-37-31(45(33)40(27)29)21-19-25-23-9-2-4-17-35(23)47-42(25)37/h5-29H,1-4H3;1-27H;5-25H,1-4H3;2*1-21H
InChIKeyFRADYABVVLXFFW-UHFFFAOYSA-N
XLogP53.38
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003401.17
LogP ≤ 553.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene with MolForge

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Related Compounds

9,45-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,6.130,48.07,23.08,20.010,19.013,18.025,53.031,47.034,46.035,44.036,41.024,55.052,54]pentapentaconta-2(55),3,5,7(23),8(20),10(19),11,13,15,17,21,25(53),26,28,31(47),32,34(46),35(44),36,38,40,42,48,50,52(54)-pentacosaene;13,41-dioxa-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,45-dithia-24,30-diaza-1-borapentadecacyclo[27.23.1.12,6.130,48.07,23.08,20.010,19.013,18.025,53.031,47.034,46.035,44.036,41.024,55.052,54]pentapentaconta-2(55),3,5,7(23),8(20),10(19),11,13,15,17,21,25(53),26,28,31(47),32,34(46),35(44),36,38,40,42,48,50,52(54)-pentacosaene;13,41-dithia-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,45,45-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,6.130,48.07,23.08,20.010,19.013,18.025,53.031,47.034,46.035,44.036,41.024,55.052,54]pentapentaconta-2(55),3,5,7(23),8(20),10(19),11,13,15,17,21,25(53),26,28,31(47),32,34(46),35(44),36,38,40,42,48,50,52(54)-pentacosaene
CID 160738740
9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene
CID 153454490
5-[2-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[2-[3-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 163786052
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;5-[3-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;2-phenyl-4-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 158730008
5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole;2-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole;3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 158869733
5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole;5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 159746614
5-dibenzofuran-4-yl-10,10-dimethylindeno[1,2-b]indole;5-dibenzofuran-4-yl-12,12-dimethylindeno[1,2-c]carbazole;9-dibenzothiophen-4-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzothiophen-3-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzothiophen-3-yl-7,7-dimethylindeno[2,1-b]carbazole;5-dibenzothiophen-4-yl-10,10-dimethylindeno[1,2-b]indole;5-dibenzothiophen-4-yl-12,12-dimethylindeno[1,2-c]carbazole;7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 159748150
2-(12,12-dimethyl-5-phenylindeno[1,2-c]carbazol-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223381
8-[4-[4-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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-nonaene;8-[4-[4-[4-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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-nonaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[4-[4-(14-phenyl-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-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[4-[4-(14-phenyl-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-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 160943019
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-pyridinyl]benzonitrile;4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-pyridinyl]benzonitrile;4-(3,6-dimethylcarbazol-9-yl)-3-[4-(3,6-dimethylcarbazol-9-yl)-3-pyridinyl]benzonitrile;4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-pyridinyl]benzonitrile;4-(3-methylcarbazol-9-yl)-3-[4-(3-methylcarbazol-9-yl)-3-pyridinyl]benzonitrile;4-(7-phenylindolo[2,3-b]carbazol-5-yl)-3-[3-(7-phenylindolo[2,3-b]carbazol-5-yl)-4-pyridinyl]benzonitrile;4-(12-phenylindolo[3,2-c]carbazol-5-yl)-3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-pyridinyl]benzonitrile
CID 160991282
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
11-[6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-b]carbazole;5-[6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-12,12-dimethylindeno[1,2-c]carbazole;11-[6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole;5-[6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole
CID 161307539

Frequently Asked Questions

What is the IUPAC name of 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene?
The IUPAC name of 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene (CID 158116104) is 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene.
What is the SMILES notation for 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene?
The canonical SMILES for 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene is CC1(C)c2ccccc2-c2ccc3c(c21)c1c2ccccc2cc2c1n3-c1cccc3c1B2c1cc2ccccc2c2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1cccc3c1B2c1cccc2c4c5c(ccc4n-3c12)-c1ccccc1C5(C)C.c1cc2c3c(c1)-n1c4ccc5c6ccccc6oc5c4c4cccc(c41)B3c1cccc3c4c5oc6ccccc6c5ccc4n-2c13.c1cc2c3c(c1)-n1c4ccc5c6ccccc6sc5c4c4cccc(c41)B3c1cccc3c4c5sc6ccccc6c5ccc4n-2c13.c1ccc2c3c4c(cc2c1)-n1c2cc5sc6ccccc6c5cc2c2c5ccccc5cc(c21)B4c1cc2ccccc2c2c4cc5c(cc4n-3c12)sc1ccccc15.
What is the InChIKey of 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene?
The InChIKey is FRADYABVVLXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37BN2.C54H27BN2S2.C48H33BN2.C42H21BN2O2.C42H21BN2S2/c1-55(2)38-20-11-9-18-34(38)36-24-26-42-48(50(36)55)46-32-16-7-5-14-30(32)28-40-53(46)58(42)44-22-13-23-45-52(44)57(40)41-29-31-15-6-8-17-33(31)47-49-43(59(45)54(41)47)27-25-37-35-19-10-12-21-39(35)56(3,4)51(37)49;1-4-14-31-28(11-1)21-40-53-49(31)38-24-36-34-17-7-9-19-45(34)58-47(36)26-42(38)56(53)44-23-30-13-3-6-16-33(30)52-51(44)55(40)41-22-29-12-2-5-15-32(29)50-39-25-37-35-18-8-10-20-46(35)59-48(37)27-43(39)57(52)54(41)50;1-47(2)32-16-7-5-12-26(32)28-22-24-36-40(42(28)47)30-14-9-18-34-45(30)50(36)38-20-11-21-39-44(38)49(34)35-19-10-15-31-41-37(51(39)46(31)35)25-23-29-27-13-6-8-17-33(27)48(3,4)43(29)41;2*1-3-16-34-22(8-1)24-18-20-30-36(41(24)46-34)26-10-5-12-28-39(26)44(30)32-14-7-15-33-38(32)43(28)29-13-6-11-27-37-31(45(33)40(27)29)21-19-25-23-9-2-4-17-35(23)47-42(25)37/h5-29H,1-4H3;1-27H;5-25H,1-4H3;2*1-21H.
What are the key properties of 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene?
9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene has a molecular weight of 3401.17 g/mol, XLogP of 53.38, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9,37-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;20,38-dithia-24,34-diaza-1-borahexadecacyclo[31.23.1.12,10.134,48.04,9.011,23.013,21.014,19.025,57.026,31.035,47.037,45.039,44.049,54.024,59.056,58]nonapentaconta-2,4,6,8,10(59),11(23),12,14,16,18,21,25(57),26,28,30,32,35(47),36,39,41,43,45,48(58),49,51,53,55-heptacosaene;9,37-dithia-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene;13,13,41,41-tetramethyl-24,30-diaza-1-borapentadecacyclo[27.23.1.12,10.130,44.04,9.011,23.012,20.014,19.025,53.031,43.034,42.035,40.045,50.024,55.052,54]pentapentaconta-2,4,6,8,10(55),11(23),12(20),14,16,18,21,25(53),26,28,31(43),32,34(42),35,37,39,44(54),45,47,49,51-pentacosaene;9,9,37,37-tetramethyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.030,38.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,30(38),31,33,35,40,42,44(46)-henicosaene is sourced from PubChem (CID 158116104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).