12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene

C76H49B2F4N5O — CID 163692969

About 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene

12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene (PubChem CID 163692969) has the molecular formula C76H49B2F4N5O and a molecular weight of 1145.88 g/mol. Its IUPAC name is 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene
• PubChem CID: 163692969
• Molecular Formula: C76H49B2F4N5O
• Molecular Weight: 1145.88 g/mol
• Exact Mass: 1145.41
• IUPAC Name: 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene
• SMILES: Cc1ccc(C)c2c1c1ccccc1n2-c1cc2c3c(c1)N(c1ccc(F)cc1F)c1ccccc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(-n2c4ccccc4c4c(C)ccc(C)c42)cc2c1B3c1ccccc1N2c1ccc(F)cc1F
• InChI: InChI=1S/C76H49B2F4N5O/c1-42-26-28-44(3)75-71(42)51-18-8-12-22-59(51)84(75)49-36-66-73-67(37-49)86(63-32-30-46(79)34-57(63)81)61-24-14-10-20-53(61)77(73)55-40-56-69(41-65(55)83(66)48-16-6-5-7-17-48)88-70-39-50(85-60-23-13-9-19-52(60)72-43(2)27-29-45(4)76(72)85)38-68-74(70)78(56)54-21-11-15-25-62(54)87(68)64-33-31-47(80)35-58(64)82/h5-41H,1-4H3
• InChIKey: JUNHQMJZJICLBN-UHFFFAOYSA-N
• XLogP: 16.16
• 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	1145.88
LogP ≤ 5	16.16
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 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene (CID 163692969) is 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene is Cc1ccc(C)c2c1c1ccccc1n2-c1cc2c3c(c1)N(c1ccc(F)cc1F)c1ccccc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(-n2c4ccccc4c4c(C)ccc(C)c42)cc2c1B3c1ccccc1N2c1ccc(F)cc1F.

What is the InChIKey of 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene?

The InChIKey is JUNHQMJZJICLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49B2F4N5O/c1-42-26-28-44(3)75-71(42)51-18-8-12-22-59(51)84(75)49-36-66-73-67(37-49)86(63-32-30-46(79)34-57(63)81)61-24-14-10-20-53(61)77(73)55-40-56-69(41-65(55)83(66)48-16-6-5-7-17-48)88-70-39-50(85-60-23-13-9-19-52(60)72-43(2)27-29-45(4)76(72)85)38-68-74(70)78(56)54-21-11-15-25-62(54)87(68)64-33-31-47(80)35-58(64)82/h5-41H,1-4H3.

What are the key properties of 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene?

12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene has a molecular weight of 1145.88 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-bis(2,4-difluorophenyl)-15,25-bis(1,4-dimethylcarbazol-9-yl)-22-phenyl-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(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 163692969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).