8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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

C107H97BN6 — CID 176621244

About 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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 176621244) has the molecular formula C107H97BN6 and a molecular weight of 1495.92 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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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: 176621244
• Molecular Formula: C107H97BN6
• Molecular Weight: 1495.92 g/mol
• Exact Mass: 1494.90
• IUPAC Name: 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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)cc(-c4ccccc4)c3N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C107H97BN6/c1-103(2,3)78-55-75(56-79(63-78)104(4,5)6)74-49-52-89-94(60-74)114(99-87(70-39-25-18-26-40-70)65-82(107(13,14)15)66-88(99)102-110-100(71-41-27-19-28-42-71)109-101(111-102)72-43-29-20-30-44-72)97-62-77(76-57-80(105(7,8)9)64-81(58-76)106(10,11)12)61-96-98(97)108(89)90-53-51-83(112-91-47-33-31-45-84(91)85-46-32-34-48-92(85)112)67-95(90)113(96)93-54-50-73(68-35-21-16-22-36-68)59-86(93)69-37-23-17-24-38-69/h16-67H,1-15H3/i19D,20D,27D,28D,29D,30D,31D,32D,33D,34D,41D,42D,43D,44D,45D,46D,47D,48D
• InChIKey: NHGYPSZAPVDWDO-ZCDLQTOFSA-N
• XLogP: 26.87
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.92
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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 176621244) is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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)cc(-c4ccccc4)c3N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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 NHGYPSZAPVDWDO-ZCDLQTOFSA-N. The full InChI is InChI=1S/C107H97BN6/c1-103(2,3)78-55-75(56-79(63-78)104(4,5)6)74-49-52-89-94(60-74)114(99-87(70-39-25-18-26-40-70)65-82(107(13,14)15)66-88(99)102-110-100(71-41-27-19-28-42-71)109-101(111-102)72-43-29-20-30-44-72)97-62-77(76-57-80(105(7,8)9)64-81(58-76)106(10,11)12)61-96-98(97)108(89)90-53-51-83(112-91-47-33-31-45-84(91)85-46-32-34-48-92(85)112)67-95(90)113(96)93-54-50-73(68-35-21-16-22-36-68)59-86(93)69-37-23-17-24-38-69/h16-67H,1-15H3/i19D,20D,27D,28D,29D,30D,31D,32D,33D,34D,41D,42D,43D,44D,45D,46D,47D,48D.

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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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 1495.92 g/mol, XLogP of 26.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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-butyl-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-17-(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 176621244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).