8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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

C105H84BN7 — CID 176621223

About 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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 176621223) has the molecular formula C105H84BN7 and a molecular weight of 1476.82 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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: 176621223
• Molecular Formula: C105H84BN7
• Molecular Weight: 1476.82 g/mol
• Exact Mass: 1475.83
• IUPAC Name: 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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]c1cc(-c2nc(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C105H84BN7/c1-103(2,3)75-50-56-92-84(60-75)85-61-76(104(4,5)6)51-57-93(85)111(92)79-65-96-98-97(66-79)113(99-83(70-38-22-13-23-39-70)62-77(105(7,8)9)63-86(99)102-108-100(71-40-24-14-25-41-71)107-101(109-102)72-42-26-15-27-43-72)95-64-78(110-89-46-30-28-44-80(89)81-45-29-31-47-90(81)110)52-54-88(95)106(98)87-53-48-74(68-34-18-11-19-35-68)59-94(87)112(96)91-55-49-73(67-32-16-10-17-33-67)58-82(91)69-36-20-12-21-37-69/h10-66H,1-9H3/i11D,14D,15D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,40D,41D,42D,44D,45D,46D,47D
• InChIKey: INNVQEPIGGCEAR-FLYGNABVSA-N
• XLogP: 25.71
• TPSA: 55.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1476.82
LogP ≤ 5	25.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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 176621223) is 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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]c1cc(-c2nc(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c([2H])c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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 INNVQEPIGGCEAR-FLYGNABVSA-N. The full InChI is InChI=1S/C105H84BN7/c1-103(2,3)75-50-56-92-84(60-75)85-61-76(104(4,5)6)51-57-93(85)111(92)79-65-96-98-97(66-79)113(99-83(70-38-22-13-23-39-70)62-77(105(7,8)9)63-86(99)102-108-100(71-40-24-14-25-41-71)107-101(109-102)72-42-26-15-27-43-72)95-64-78(110-89-46-30-28-44-80(89)81-45-29-31-47-90(81)110)52-54-88(95)106(98)87-53-48-74(68-34-18-11-19-35-68)59-94(87)112(96)91-55-49-73(67-32-16-10-17-33-67)58-82(91)69-36-20-12-21-37-69/h10-66H,1-9H3/i11D,14D,15D,18D,19D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,40D,41D,42D,44D,45D,46D,47D.

What are the key properties of 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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 1476.82 g/mol, XLogP of 25.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-5-(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 176621223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).