8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C81H70BN5 — CID 176621112

About 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176621112) has the molecular formula C81H70BN5 and a molecular weight of 1144.42 g/mol. Its IUPAC name is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176621112
• Molecular Formula: C81H70BN5
• Molecular Weight: 1144.42 g/mol
• Exact Mass: 1143.70
• IUPAC Name: 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C81H70BN5/c1-79(2,3)61-42-45-69(66(48-61)78-84-76(57-36-24-14-25-37-57)83-77(85-78)58-38-26-15-27-39-58)86-70-46-59(53-28-16-10-17-29-53)40-43-67(70)82-68-44-41-60(54-30-18-11-19-31-54)47-71(68)87(73-52-63(81(7,8)9)51-72(86)74(73)82)75-64(55-32-20-12-21-33-55)49-62(80(4,5)6)50-65(75)56-34-22-13-23-35-56/h10-52H,1-9H3/i10D,11D,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,36D,37D,38D,39D
• InChIKey: HXGVOOTZPSYCAK-AZCFSDNXSA-N
• XLogP: 19.52
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.42
LogP ≤ 5	19.52
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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176621112) is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is HXGVOOTZPSYCAK-AZCFSDNXSA-N. The full InChI is InChI=1S/C81H70BN5/c1-79(2,3)61-42-45-69(66(48-61)78-84-76(57-36-24-14-25-37-57)83-77(85-78)58-38-26-15-27-39-58)86-70-46-59(53-28-16-10-17-29-53)40-43-67(70)82-68-44-41-60(54-30-18-11-19-31-54)47-71(68)87(73-52-63(81(7,8)9)51-72(86)74(73)82)75-64(55-32-20-12-21-33-55)49-62(80(4,5)6)50-65(75)56-34-22-13-23-35-56/h10-52H,1-9H3/i10D,11D,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,36D,37D,38D,39D.

What are the key properties of 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1144.42 g/mol, XLogP of 19.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176621112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).