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

C107H97BN6 — CID 176621279

About 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621279) has the molecular formula C107H97BN6 and a molecular weight of 1492.90 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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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: 176621279
• Molecular Formula: C107H97BN6
• Molecular Weight: 1492.90 g/mol
• Exact Mass: 1491.88
• 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-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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(-c4ccccc4)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(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/C107H97BN6/c1-103(2,3)78-48-54-92-86(63-78)87-64-79(104(4,5)6)49-55-93(87)112(92)83-50-52-90-95(67-83)114(99-85(71-40-28-19-29-41-71)65-82(107(13,14)15)66-88(99)102-110-100(72-42-30-20-31-43-72)109-101(111-102)73-44-32-21-33-45-73)97-61-77(76-56-80(105(7,8)9)62-81(57-76)106(10,11)12)60-96-98(97)108(90)89-51-46-75(69-36-24-17-25-37-69)59-94(89)113(96)91-53-47-74(68-34-22-16-23-35-68)58-84(91)70-38-26-18-27-39-70/h16-67H,1-15H3/i17D,20D,21D,24D,25D,30D,31D,32D,33D,36D,37D,42D,43D,44D,45D
• InChIKey: WDYCRZKOOWSSAG-VSJSRJLXSA-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	1492.90
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-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621279) is 8-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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(-c4ccccc4)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 WDYCRZKOOWSSAG-VSJSRJLXSA-N. The full InChI is InChI=1S/C107H97BN6/c1-103(2,3)78-48-54-92-86(63-78)87-64-79(104(4,5)6)49-55-93(87)112(92)83-50-52-90-95(67-83)114(99-85(71-40-28-19-29-41-71)65-82(107(13,14)15)66-88(99)102-110-100(72-42-30-20-31-43-72)109-101(111-102)73-44-32-21-33-45-73)97-61-77(76-56-80(105(7,8)9)62-81(57-76)106(10,11)12)60-96-98(97)108(90)89-51-46-75(69-36-24-17-25-37-69)59-94(89)113(96)91-53-47-74(68-34-22-16-23-35-68)58-84(91)70-38-26-18-27-39-70/h16-67H,1-15H3/i17D,20D,21D,24D,25D,30D,31D,32D,33D,36D,37D,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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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-butyl-6-phenylphenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 1492.90 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-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).