8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene

C107H102BN5 — CID 171444100

About 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene

8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene (PubChem CID 171444100) has the molecular formula C107H102BN5 and a molecular weight of 1484.94 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171444100
• Molecular Formula: C107H102BN5
• Molecular Weight: 1484.94 g/mol
• Exact Mass: 1483.92
• IUPAC Name: 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)nc1C(C)(C)C
• InChI: InChI=1S/C107H102BN5/c1-102(2,3)72-56-71(57-73(59-72)103(4,5)6)70-50-53-87-93(58-70)112(100-85(69-40-26-21-27-41-69)62-75(105(10,11)12)63-86(100)82-52-55-97(106(13,14)15)109-101(82)107(16,17)18)95-65-77(111-91-48-34-30-44-80(91)81-45-31-35-49-92(81)111)66-96-98(95)108(87)88-54-51-76(110-89-46-32-28-42-78(89)79-43-29-33-47-90(79)110)64-94(88)113(96)99-83(67-36-22-19-23-37-67)60-74(104(7,8)9)61-84(99)68-38-24-20-25-39-68/h19-66H,1-18H3/i28D,29D,30D,31D,32D,33D,34D,35D,42D,43D,44D,45D,46D,47D,48D,49D
• InChIKey: UWWGLJGTSJQRLH-DXVUDIIBSA-N
• XLogP: 27.48
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1484.94
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene (CID 171444100) is 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)nc1C(C)(C)C.

What is the InChIKey of 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is UWWGLJGTSJQRLH-DXVUDIIBSA-N. The full InChI is InChI=1S/C107H102BN5/c1-102(2,3)72-56-71(57-73(59-72)103(4,5)6)70-50-53-87-93(58-70)112(100-85(69-40-26-21-27-41-69)62-75(105(10,11)12)63-86(100)82-52-55-97(106(13,14)15)109-101(82)107(16,17)18)95-65-77(111-91-48-34-30-44-80(91)81-45-31-35-49-92(81)111)66-96-98(95)108(87)88-54-51-76(110-89-46-32-28-42-78(89)79-43-29-33-47-90(79)110)64-94(88)113(96)99-83(67-36-22-19-23-37-67)60-74(104(7,8)9)61-84(99)68-38-24-20-25-39-68/h19-66H,1-18H3/i28D,29D,30D,31D,32D,33D,34D,35D,42D,43D,44D,45D,46D,47D,48D,49D.

What are the key properties of 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene?

8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1484.94 g/mol, XLogP of 27.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171444100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).