11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C92H57BF3N5 — CID 155763468

About 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 155763468) has the molecular formula C92H57BF3N5 and a molecular weight of 1300.31 g/mol. Its IUPAC name is 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 155763468
• Molecular Formula: C92H57BF3N5
• Molecular Weight: 1300.31 g/mol
• Exact Mass: 1299.47
• IUPAC Name: 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)c1
• InChI: InChI=1S/C92H57BF3N5/c1-97-70-44-47-86(100-81-37-19-14-32-73(81)74-33-15-20-38-82(74)100)78(58-70)77-57-69(92(94,95)96)43-46-85(77)101-83-39-21-16-34-75(83)76-54-63(42-45-84(76)101)68-55-89-91-90(56-68)99(72-52-66(61-28-10-4-11-29-61)49-67(53-72)62-30-12-5-13-31-62)88-41-23-18-36-80(88)93(91)79-35-17-22-40-87(79)98(89)71-50-64(59-24-6-2-7-25-59)48-65(51-71)60-26-8-3-9-27-60/h2-58H
• InChIKey: OJNFGAAOSYVNNG-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 20.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1300.31
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 155763468) is 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)c1.

What is the InChIKey of 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is OJNFGAAOSYVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H57BF3N5/c1-97-70-44-47-86(100-81-37-19-14-32-73(81)74-33-15-20-38-82(74)100)78(58-70)77-57-69(92(94,95)96)43-46-85(77)101-83-39-21-16-34-75(83)76-54-63(42-45-84(76)101)68-55-89-91-90(56-68)99(72-52-66(61-28-10-4-11-29-61)49-67(53-72)62-30-12-5-13-31-62)88-41-23-18-36-80(88)93(91)79-35-17-22-40-87(79)98(89)71-50-64(59-24-6-2-7-25-59)48-65(51-71)60-26-8-3-9-27-60/h2-58H.

What are the key properties of 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1300.31 g/mol, XLogP of 23.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-(2-carbazol-9-yl-5-isocyanophenyl)-4-(trifluoromethyl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 155763468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).