28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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

C₇₈H₅₅B₂F₂N₅O — CID 163441774

About 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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

28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 163441774) has the molecular formula C₇₈H₅₅B₂F₂N₅O and a molecular weight of 1137.95 g/mol. Its IUPAC name is 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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: 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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: 163441774
• Molecular Formula: C₇₈H₅₅B₂F₂N₅O
• Molecular Weight: 1137.95 g/mol
• Exact Mass: 1137.46
• IUPAC Name: 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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: Cc1ccc(C)c2c1c1cccc(C)c1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1O2)B1c2ccccc2N(c2ccc(F)cc2F)c2cc(-n3c5c(C)cccc5c5c(C)ccc(C)c53)cc(c21)N4c1ccccc1
• InChI: InChI=1S/C78H55B2F2N5O/c1-44-31-33-48(5)77-71(44)55-25-17-19-46(3)75(55)85(77)53-38-66-73-67(39-53)87(63-36-35-50(81)37-61(63)82)62-29-15-13-27-57(62)79(73)59-42-60-65(43-64(59)83(66)51-21-9-7-10-22-51)84(52-23-11-8-12-24-52)68-40-54(41-70-74(68)80(60)58-28-14-16-30-69(58)88-70)86-76-47(4)20-18-26-56(76)72-45(2)32-34-49(6)78(72)86/h7-43H,1-6H3
• InChIKey: AZESZOQVZXGFGZ-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 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 163441774) is 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 Cc1ccc(C)c2c1c1cccc(C)c1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1O2)B1c2ccccc2N(c2ccc(F)cc2F)c2cc(-n3c5c(C)cccc5c5c(C)ccc(C)c53)cc(c21)N4c1ccccc1.

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

What are the key properties of 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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?

28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 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 28-(2,4-difluorophenyl)-18,22-diphenyl-15,25-bis(1,4,8-trimethylcarbazol-9-yl)-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 163441774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163441774 — identifiers, structure, computed properties (public domain)

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