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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

C114H105BN10 — CID 176620967

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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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

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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176620967) has the molecular formula C114H105BN10 and a molecular weight of 1644.09 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: 176620967
• Molecular Formula: C114H105BN10
• Molecular Weight: 1644.09 g/mol
• Exact Mass: 1642.97
• 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5ccc(C(C)(C)C)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C114H105BN10/c1-109(2,3)76-48-55-94-86(63-76)87-64-77(110(4,5)6)49-56-95(87)122(94)82-52-54-91-99(67-82)125(97-58-51-79(112(10,11)12)66-89(97)108-120-105(72-39-27-21-28-40-72)117-106(121-108)73-41-29-22-30-42-73)101-69-83(123-92-45-33-31-43-84(92)85-44-32-34-46-93(85)123)68-100-102(101)115(91)90-53-47-74(75-59-80(113(13,14)15)62-81(60-75)114(16,17)18)61-98(90)124(100)96-57-50-78(111(7,8)9)65-88(96)107-118-103(70-35-23-19-24-36-70)116-104(119-107)71-37-25-20-26-38-71/h19-69H,1-18H3/i21D,22D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D,43D,44D,45D,46D
• InChIKey: DALIWAZSWYZWIM-SVRWIXTCSA-N
• XLogP: 27.79
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1644.09
LogP ≤ 5	27.79
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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176620967) 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5ccc(C(C)(C)C)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc3c54)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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 DALIWAZSWYZWIM-SVRWIXTCSA-N. The full InChI is InChI=1S/C114H105BN10/c1-109(2,3)76-48-55-94-86(63-76)87-64-77(110(4,5)6)49-56-95(87)122(94)82-52-54-91-99(67-82)125(97-58-51-79(112(10,11)12)66-89(97)108-120-105(72-39-27-21-28-40-72)117-106(121-108)73-41-29-22-30-42-73)101-69-83(123-92-45-33-31-43-84(92)85-44-32-34-46-93(85)123)68-100-102(101)115(91)90-53-47-74(75-59-80(113(13,14)15)62-81(60-75)114(16,17)18)61-98(90)124(100)96-57-50-78(111(7,8)9)65-88(96)107-118-103(70-35-23-19-24-36-70)116-104(119-107)71-37-25-20-26-38-71/h19-69H,1-18H3/i21D,22D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D,43D,44D,45D,46D.

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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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?

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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 1644.09 g/mol, XLogP of 27.79, 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)-17-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 176620967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).