15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

C76H52B2FN5O — CID 163987118

About 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 163987118) has the molecular formula C76H52B2FN5O and a molecular weight of 1091.91 g/mol. Its IUPAC name is 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 163987118
• Molecular Formula: C76H52B2FN5O
• Molecular Weight: 1091.91 g/mol
• Exact Mass: 1091.43
• IUPAC Name: 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• SMILES: Cc1cccc2c3cccc(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3O4)B3c4ccccc4N(c4ccccc4F)c4cc(-n5c7c(C)cccc7c7cccc(C)c75)cc(c43)N6c3ccccc3)c12
• InChI: InChI=1S/C76H52B2FN5O/c1-45-21-17-29-53-54-30-18-22-46(2)74(54)82(73(45)53)51-39-66-71-67(40-51)84(63-37-15-13-35-61(63)79)62-36-14-11-33-57(62)77(71)59-43-60-65(44-64(59)80(66)49-25-7-5-8-26-49)81(50-27-9-6-10-28-50)68-41-52(42-70-72(68)78(60)58-34-12-16-38-69(58)85-70)83-75-47(3)23-19-31-55(75)56-32-20-24-48(4)76(56)83/h5-44H,1-4H3
• InChIKey: TXHXDKCJRXMCBT-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 28.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.91
LogP ≤ 5	15.74
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 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (CID 163987118) is 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is Cc1cccc2c3cccc(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3O4)B3c4ccccc4N(c4ccccc4F)c4cc(-n5c7c(C)cccc7c7cccc(C)c75)cc(c43)N6c3ccccc3)c12.

What is the InChIKey of 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is TXHXDKCJRXMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52B2FN5O/c1-45-21-17-29-53-54-30-18-22-46(2)74(54)82(73(45)53)51-39-66-71-67(40-51)84(63-37-15-13-35-61(63)79)62-36-14-11-33-57(62)77(71)59-43-60-65(44-64(59)80(66)49-25-7-5-8-26-49)81(50-27-9-6-10-28-50)68-41-52(42-70-72(68)78(60)58-34-12-16-38-69(58)85-70)83-75-47(3)23-19-31-55(75)56-32-20-24-48(4)76(56)83/h5-44H,1-4H3.

What are the key properties of 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1091.91 g/mol, XLogP of 15.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(1,8-dimethylcarbazol-9-yl)-28-(2-fluorophenyl)-18,22-diphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 163987118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).