8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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

C81H54BN5 — CID 164941322

About 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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

8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 164941322) has the molecular formula C81H54BN5 and a molecular weight of 1108.17 g/mol. Its IUPAC name is 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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: 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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: 164941322
• Molecular Formula: C81H54BN5
• Molecular Weight: 1108.17 g/mol
• Exact Mass: 1107.45
• IUPAC Name: 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)c2)cc1
• InChI: InChI=1S/C81H54BN5/c1-9-25-55(26-10-1)63-41-43-72-74(51-63)86(70-47-65(57-29-13-3-14-30-57)45-66(48-70)58-31-15-4-16-32-58)76-53-69(81-84-79(61-37-21-7-22-38-61)83-80(85-81)62-39-23-8-24-40-62)54-77-78(76)82(72)73-44-42-64(56-27-11-2-12-28-56)52-75(73)87(77)71-49-67(59-33-17-5-18-34-59)46-68(50-71)60-35-19-6-20-36-60/h1-54H
• InChIKey: FUPHNGUAKSTOIP-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.17
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 164941322) is 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)c2)cc1.

What is the InChIKey of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 FUPHNGUAKSTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54BN5/c1-9-25-55(26-10-1)63-41-43-72-74(51-63)86(70-47-65(57-29-13-3-14-30-57)45-66(48-70)58-31-15-4-16-32-58)76-53-69(81-84-79(61-37-21-7-22-38-61)83-80(85-81)62-39-23-8-24-40-62)54-77-78(76)82(72)73-44-42-64(56-27-11-2-12-28-56)52-75(73)87(77)71-49-67(59-33-17-5-18-34-59)46-68(50-71)60-35-19-6-20-36-60/h1-54H.

What are the key properties of 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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?

8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 1108.17 g/mol, XLogP of 18.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,17-diphenyl-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 164941322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).