22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene

C78H55B2F2N5O — CID 163421091

About 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene

22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene (PubChem CID 163421091) has the molecular formula C78H55B2F2N5O and a molecular weight of 1137.95 g/mol. Its IUPAC name is 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene
• PubChem CID: 163421091
• Molecular Formula: C78H55B2F2N5O
• Molecular Weight: 1137.95 g/mol
• Exact Mass: 1137.46
• IUPAC Name: 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene
• SMILES: Cc1ccc2c3ccc(C)c(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3cc5c(cc3O4)N(c3ccc(F)cc3F)c3cc(-n4c6cc(C)ccc6c6ccc(C)c(C)c64)cc4c3B5c3ccccc3N4c3ccccc3)c2c1
• InChI: InChI=1S/C78H55B2F2N5O/c1-44-25-30-55-57-32-27-46(3)48(5)77(57)85(67(55)35-44)53-38-70-75-71(39-53)87(66-34-29-50(81)37-63(66)82)69-43-73-62(42-61(69)79(75)59-21-13-15-23-64(59)83(70)51-17-9-7-10-18-51)80-60-22-14-16-24-65(60)84(52-19-11-8-12-20-52)72-40-54(41-74(88-73)76(72)80)86-68-36-45(2)26-31-56(68)58-33-28-47(4)49(6)78(58)86/h7-43H,1-6H3
• InChIKey: AINBOCOYTLVIQS-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 28.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.95
LogP ≤ 5	16.50
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 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene?

The IUPAC name of 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene (CID 163421091) is 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene.

What is the SMILES notation for 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene?

The canonical SMILES for 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene is Cc1ccc2c3ccc(C)c(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3cc5c(cc3O4)N(c3ccc(F)cc3F)c3cc(-n4c6cc(C)ccc6c6ccc(C)c(C)c64)cc4c3B5c3ccccc3N4c3ccccc3)c2c1.

What is the InChIKey of 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene?

The InChIKey is AINBOCOYTLVIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H55B2F2N5O/c1-44-25-30-55-57-32-27-46(3)48(5)77(57)85(67(55)35-44)53-38-70-75-71(39-53)87(66-34-29-50(81)37-63(66)82)69-43-73-62(42-61(69)79(75)59-21-13-15-23-64(59)83(70)51-17-9-7-10-18-51)80-60-22-14-16-24-65(60)84(52-19-11-8-12-20-52)72-40-54(41-74(88-73)76(72)80)86-68-36-45(2)26-31-56(68)58-33-28-47(4)49(6)78(58)86/h7-43H,1-6H3.

What are the key properties of 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene?

22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene has a molecular weight of 1137.95 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,4-difluorophenyl)-12,28-diphenyl-15,25-bis(1,2,7-trimethylcarbazol-9-yl)-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),29,31,33-pentadecaene is sourced from PubChem (CID 163421091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).