4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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

C79H51BF3N3 — CID 155763232

About 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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

4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 155763232) has the molecular formula C79H51BF3N3 and a molecular weight of 1110.10 g/mol. Its IUPAC name is 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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: 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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: 155763232
• Molecular Formula: C79H51BF3N3
• Molecular Weight: 1110.10 g/mol
• Exact Mass: 1109.41
• IUPAC Name: 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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: FC(F)(F)c1cccc(-c2ccccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c1
• InChI: InChI=1S/C79H51BF3N3/c81-79(82,83)63-27-17-26-61(46-63)66-28-13-15-30-71(66)86-72-31-16-14-29-67(72)68-47-58(36-43-73(68)86)62-50-76-78-77(51-62)85(65-41-34-57(35-42-65)53-20-7-2-8-21-53)75-45-38-60(55-24-11-4-12-25-55)49-70(75)80(78)69-48-59(54-22-9-3-10-23-54)37-44-74(69)84(76)64-39-32-56(33-40-64)52-18-5-1-6-19-52/h1-51H
• InChIKey: GAUSPJCJXRFXNF-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.10
LogP ≤ 5	19.89
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 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 155763232) is 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 FC(F)(F)c1cccc(-c2ccccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c1.

What is the InChIKey of 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 GAUSPJCJXRFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51BF3N3/c81-79(82,83)63-27-17-26-61(46-63)66-28-13-15-30-71(66)86-72-31-16-14-29-67(72)68-47-58(36-43-73(68)86)62-50-76-78-77(51-62)85(65-41-34-57(35-42-65)53-20-7-2-8-21-53)75-45-38-60(55-24-11-4-12-25-55)49-70(75)80(78)69-48-59(54-22-9-3-10-23-54)37-44-74(69)84(76)64-39-32-56(33-40-64)52-18-5-1-6-19-52/h1-51H.

What are the key properties of 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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?

4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 1110.10 g/mol, XLogP of 19.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-[9-[2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-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 155763232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).