26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene

C72H41B2N5OS — CID 168813409

IUPAC26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
SMILESc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cccc5c4N4c6c3c2cc2c6B(c3ccc(-n6c7ccccc7c7ccccc76)cc3N2c2ccccc2)c2cc3c(oc6ccccc63)c(c24)S5)cc1
InChIInChI=1S/C72H41B2N5OS/c1-3-18-42(19-4-1)75-60-38-44(77-56-28-12-7-22-46(56)47-23-8-13-29-57(47)77)34-36-52(60)73-54-27-17-33-65-68(54)79-69-55(40-51-50-26-11-16-32-64(50)80-71(51)72(69)81-65)74-53-37-35-45(78-58-30-14-9-24-48(58)49-25-10-15-31-59(49)78)39-61(53)76(43-20-5-2-6-21-43)63-41-62(75)66(73)70(79)67(63)74/h1-41H
InChIKeyJUFRSDCQPSNQPE-UHFFFAOYSA-N
MW1045.85 g/mol
LogP14.94
Rot. Bonds4

About 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene

26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene (PubChem CID 168813409) has the molecular formula C72H41B2N5OS and a molecular weight of 1045.85 g/mol. Its IUPAC name is 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene.

Molecular Properties

Compound Name26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
PubChem CID168813409
Molecular FormulaC72H41B2N5OS
Molecular Weight1045.85 g/mol
Exact Mass1045.32
IUPAC Name26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
SMILESc1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cccc5c4N4c6c3c2cc2c6B(c3ccc(-n6c7ccccc7c7ccccc76)cc3N2c2ccccc2)c2cc3c(oc6ccccc63)c(c24)S5)cc1
InChIInChI=1S/C72H41B2N5OS/c1-3-18-42(19-4-1)75-60-38-44(77-56-28-12-7-22-46(56)47-23-8-13-29-57(47)77)34-36-52(60)73-54-27-17-33-65-68(54)79-69-55(40-51-50-26-11-16-32-64(50)80-71(51)72(69)81-65)74-53-37-35-45(78-58-30-14-9-24-48(58)49-25-10-15-31-59(49)78)39-61(53)76(43-20-5-2-6-21-43)63-41-62(75)66(73)70(79)67(63)74/h1-41H
InChIKeyJUFRSDCQPSNQPE-UHFFFAOYSA-N
XLogP14.94
TPSA32.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.85
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
CID 168813488
5,34-di(carbazol-9-yl)-2,37-diphenyl-12-oxa-2,23,37-triaza-9,30-diboradodecacyclo[36.3.1.03,8.09,41.010,22.011,19.013,18.021,25.023,40.024,29.030,39.031,36]dotetraconta-1(41),3(8),4,6,10,13,15,17,19,21,24(29),25,27,31(36),32,34,38(42),39-octadecaene
CID 168813494
26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine
CID 168813382
15,25-bis(4-tert-butylphenyl)-9-carbazol-9-yl-28-dibenzofuran-4-yl-18-(2,6-diphenylphenyl)-12,22-diphenyl-12,18,22,28-tetraza-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(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 176617221
30-carbazol-9-yl-27-phenyl-10-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 177260251
18,24-di(carbazol-9-yl)-21-(2,6-diphenylphenyl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 176599979
11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089656
11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089628
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
[31-carbazol-9-yl-12-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-28-phenyl-15-trimethylsilyl-18-oxa-12,22,28-triaza-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),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-yl]-trimethylsilane
CID 176617270
11-(4-carbazol-9-yldibenzofuran-2-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169283453
24-carbazol-9-yl-18-dibenzofuran-2-yl-15,21-bis(2,6-diphenylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 176815103

Frequently Asked Questions

What is the IUPAC name of 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?
The IUPAC name of 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene (CID 168813409) is 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene.
What is the SMILES notation for 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?
The canonical SMILES for 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene is c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cccc5c4N4c6c3c2cc2c6B(c3ccc(-n6c7ccccc7c7ccccc76)cc3N2c2ccccc2)c2cc3c(oc6ccccc63)c(c24)S5)cc1.
What is the InChIKey of 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?
The InChIKey is JUFRSDCQPSNQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41B2N5OS/c1-3-18-42(19-4-1)75-60-38-44(77-56-28-12-7-22-46(56)47-23-8-13-29-57(47)77)34-36-52(60)73-54-27-17-33-65-68(54)79-69-55(40-51-50-26-11-16-32-64(50)80-71(51)72(69)81-65)74-53-37-35-45(78-58-30-14-9-24-48(58)49-25-10-15-31-59(49)78)39-61(53)76(43-20-5-2-6-21-43)63-41-62(75)66(73)70(79)67(63)74/h1-41H.
What are the key properties of 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?
26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene has a molecular weight of 1045.85 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene is sourced from PubChem (CID 168813409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).