11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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

C88H61BF3N3 — CID 157069129

About 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 157069129) has the molecular formula C88H61BF3N3 and a molecular weight of 1228.28 g/mol. Its IUPAC name is 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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: 157069129
• Molecular Formula: C88H61BF3N3
• Molecular Weight: 1228.28 g/mol
• Exact Mass: 1227.49
• IUPAC Name: 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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: Cc1ccc(-c2cc(-c3ccc(C)cc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(C)c1
• InChI: InChI=1S/C88H61BF3N3/c1-56-28-42-72(58(3)48-56)75-51-68(73-43-29-57(2)49-77(73)88(90,91)92)37-45-81(75)95-80-27-17-16-26-74(80)76-50-65(34-44-82(76)95)69-54-85-87-86(55-69)94(71-40-32-64(33-41-71)60-20-10-5-11-21-60)84-47-36-67(62-24-14-7-15-25-62)53-79(84)89(87)78-52-66(61-22-12-6-13-23-61)35-46-83(78)93(85)70-38-30-63(31-39-70)59-18-8-4-9-19-59/h4-55H,1-3H3
• InChIKey: UTTKXQMMQBXUSL-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.28
LogP ≤ 5	22.48
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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 157069129) is 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 Cc1ccc(-c2cc(-c3ccc(C)cc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(C)c1.

What is the InChIKey of 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 UTTKXQMMQBXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H61BF3N3/c1-56-28-42-72(58(3)48-56)75-51-68(73-43-29-57(2)49-77(73)88(90,91)92)37-45-81(75)95-80-27-17-16-26-74(80)76-50-65(34-44-82(76)95)69-54-85-87-86(55-69)94(71-40-32-64(33-41-71)60-20-10-5-11-21-60)84-47-36-67(62-24-14-7-15-25-62)53-79(84)89(87)78-52-66(61-22-12-6-13-23-61)35-46-83(78)93(85)70-38-30-63(31-39-70)59-18-8-4-9-19-59/h4-55H,1-3H3.

What are the key properties of 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 1228.28 g/mol, XLogP of 22.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-(2,4-dimethylphenyl)-4-[4-methyl-2-(trifluoromethyl)phenyl]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 157069129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).