11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C78H50BF2N3 — CID 155762984

About 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 155762984) has the molecular formula C78H50BF2N3 and a molecular weight of 1078.09 g/mol. Its IUPAC name is 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 155762984
• Molecular Formula: C78H50BF2N3
• Molecular Weight: 1078.09 g/mol
• Exact Mass: 1077.41
• IUPAC Name: 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Fc1cccc(F)c1-c1ccccc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C78H50BF2N3/c80-68-28-17-29-69(81)77(68)64-27-14-16-31-71(64)84-70-30-15-13-26-63(70)65-46-57(36-43-72(65)84)60-49-75-78-76(50-60)83(62-41-34-56(35-42-62)52-20-7-2-8-21-52)74-45-38-59(54-24-11-4-12-25-54)48-67(74)79(78)66-47-58(53-22-9-3-10-23-53)37-44-73(66)82(75)61-39-32-55(33-40-61)51-18-5-1-6-19-51/h1-50H
• InChIKey: KJHWKOAMAYSXTR-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.09
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 155762984) is 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Fc1cccc(F)c1-c1ccccc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)ccc21.

What is the InChIKey of 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is KJHWKOAMAYSXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50BF2N3/c80-68-28-17-29-69(81)77(68)64-27-14-16-31-71(64)84-70-30-15-13-26-63(70)65-46-57(36-43-72(65)84)60-49-75-78-76(50-60)83(62-41-34-56(35-42-62)52-20-7-2-8-21-52)74-45-38-59(54-24-11-4-12-25-54)48-67(74)79(78)66-47-58(53-22-9-3-10-23-53)37-44-73(66)82(75)61-39-32-55(33-40-61)51-18-5-1-6-19-51/h1-50H.

What are the key properties of 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1078.09 g/mol, XLogP of 19.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-(2,6-difluorophenyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 155762984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).