8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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

C103H89BN6 — CID 176620926

About 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 176620926) has the molecular formula C103H89BN6 and a molecular weight of 1439.81 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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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: 176620926
• Molecular Formula: C103H89BN6
• Molecular Weight: 1439.81 g/mol
• Exact Mass: 1438.84
• IUPAC Name: 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)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/C103H89BN6/c1-100(2,3)75-55-73(56-76(60-75)101(4,5)6)74-58-92-94-93(59-74)110(96-84(69-41-25-16-26-42-69)63-78(103(10,11)12)64-85(96)99-106-97(70-43-27-17-28-44-70)105-98(107-99)71-45-29-18-30-46-71)91-65-79(108-88-49-33-31-47-80(88)81-48-32-34-50-89(81)108)52-54-87(91)104(94)86-53-51-72(66-35-19-13-20-36-66)57-90(86)109(92)95-82(67-37-21-14-22-38-67)61-77(102(7,8)9)62-83(95)68-39-23-15-24-40-68/h13-65H,1-12H3/i17D,18D,27D,28D,29D,30D,31D,32D,33D,34D,43D,44D,45D,46D,47D,48D,49D,50D
• InChIKey: IHEOSHAICSGUPV-VJYFXQIDSA-N
• XLogP: 25.58
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.81
LogP ≤ 5	25.58
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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 176620926) is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 IHEOSHAICSGUPV-VJYFXQIDSA-N. The full InChI is InChI=1S/C103H89BN6/c1-100(2,3)75-55-73(56-76(60-75)101(4,5)6)74-58-92-94-93(59-74)110(96-84(69-41-25-16-26-42-69)63-78(103(10,11)12)64-85(96)99-106-97(70-43-27-17-28-44-70)105-98(107-99)71-45-29-18-30-46-71)91-65-79(108-88-49-33-31-47-80(88)81-48-32-34-50-89(81)108)52-54-87(91)104(94)86-53-51-72(66-35-19-13-20-36-66)57-90(86)109(92)95-82(67-37-21-14-22-38-67)61-77(102(7,8)9)62-83(95)68-39-23-15-24-40-68/h13-65H,1-12H3/i17D,18D,27D,28D,29D,30D,31D,32D,33D,34D,43D,44D,45D,46D,47D,48D,49D,50D.

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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 1439.81 g/mol, XLogP of 25.58, 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]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 176620926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).