8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C106H89BN10 — CID 176621266

About 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176621266) has the molecular formula C106H89BN10 and a molecular weight of 1536.90 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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176621266
• Molecular Formula: C106H89BN10
• Molecular Weight: 1536.90 g/mol
• Exact Mass: 1535.88
• IUPAC Name: 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C106H89BN10/c1-103(2,3)72-47-54-88-80(59-72)81-60-73(104(4,5)6)48-55-89(81)114(88)76-51-53-85-93(63-76)117(91-57-50-75(106(10,11)12)62-83(91)102-112-99(69-38-24-16-25-39-69)109-100(113-102)70-40-26-17-27-41-70)95-65-77(115-86-44-30-28-42-78(86)79-43-29-31-45-87(79)115)64-94-96(95)107(85)84-52-46-71(66-32-18-13-19-33-66)58-92(84)116(94)90-56-49-74(105(7,8)9)61-82(90)101-110-97(67-34-20-14-21-35-67)108-98(111-101)68-36-22-15-23-37-68/h13-65H,1-12H3/i13D,16D,17D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,38D,39D,40D,41D,42D,43D,44D,45D
• InChIKey: JSNQGDIFTJYPPF-XCIKRVBSSA-N
• XLogP: 25.19
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1536.90
LogP ≤ 5	25.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176621266) is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is JSNQGDIFTJYPPF-XCIKRVBSSA-N. The full InChI is InChI=1S/C106H89BN10/c1-103(2,3)72-47-54-88-80(59-72)81-60-73(104(4,5)6)48-55-89(81)114(88)76-51-53-85-93(63-76)117(91-57-50-75(106(10,11)12)62-83(91)102-112-99(69-38-24-16-25-39-69)109-100(113-102)70-40-26-17-27-41-70)95-65-77(115-86-44-30-28-42-78(86)79-43-29-31-45-87(79)115)64-94-96(95)107(85)84-52-46-71(66-32-18-13-19-33-66)58-92(84)116(94)90-56-49-74(105(7,8)9)61-82(90)101-110-97(67-34-20-14-21-35-67)108-98(111-101)68-36-22-15-23-37-68/h13-65H,1-12H3/i13D,16D,17D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,38D,39D,40D,41D,42D,43D,44D,45D.

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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1536.90 g/mol, XLogP of 25.19, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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]-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176621266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).