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

C72H41B2N5O — CID 168813494

About 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

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 (PubChem CID 168813494) has the molecular formula C72H41B2N5O and a molecular weight of 1013.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168813494
• Molecular Formula: C72H41B2N5O
• Molecular Weight: 1013.78 g/mol
• Exact Mass: 1013.35
• IUPAC Name: 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
• SMILES: c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4c2cc2c5c4-n4c6c3cccc6c3cc6c(oc7ccccc76)c(c34)B5c3ccc(-n4c5ccccc5c5ccccc54)cc3N2c2ccccc2)cc1
• InChI: InChI=1S/C72H41B2N5O/c1-3-18-42(19-4-1)75-61-38-44(77-57-29-12-7-22-46(57)47-23-8-13-30-58(47)77)34-36-54(61)73-56-28-17-27-51-52-40-53-50-26-11-16-33-65(50)80-72(53)68-70(52)79(69(51)56)71-66(73)63(75)41-64-67(71)74(68)55-37-35-45(39-62(55)76(64)43-20-5-2-6-21-43)78-59-31-14-9-24-48(59)49-25-10-15-32-60(49)78/h1-41H
• InChIKey: BPAJAJGIHCGIIV-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 34.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.78
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4c2cc2c5c4-n4c6c3cccc6c3cc6c(oc7ccccc76)c(c34)B5c3ccc(-n4c5ccccc5c5ccccc54)cc3N2c2ccccc2)cc1.

What is the InChIKey of 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?

The InChIKey is BPAJAJGIHCGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41B2N5O/c1-3-18-42(19-4-1)75-61-38-44(77-57-29-12-7-22-46(57)47-23-8-13-30-58(47)77)34-36-54(61)73-56-28-17-27-51-52-40-53-50-26-11-16-33-65(50)80-72(53)68-70(52)79(69(51)56)71-66(73)63(75)41-64-67(71)74(68)55-37-35-45(39-62(55)76(64)43-20-5-2-6-21-43)78-59-31-14-9-24-48(59)49-25-10-15-32-60(49)78/h1-41H.

What are the key properties of 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?

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 has a molecular weight of 1013.78 g/mol, XLogP of 14.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168813494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).