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

C109H115BN4 — CID 171443922

About 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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 171443922) has the molecular formula C109H115BN4 and a molecular weight of 1500.01 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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: 171443922
• Molecular Formula: C109H115BN4
• Molecular Weight: 1500.01 g/mol
• Exact Mass: 1498.97
• IUPAC Name: 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)nc(C(C)(C)C)c1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C109H115BN4/c1-102(2,3)76-52-73(53-77(60-76)103(4,5)6)71-48-50-89-93(56-71)113(100-85(68-38-28-25-29-39-68)62-80(106(13,14)15)63-86(100)69-40-30-26-31-41-69)95-66-82(112-91-46-36-34-44-83(91)84-45-35-37-47-92(84)112)67-96-99(95)110(89)90-51-49-72(74-54-78(104(7,8)9)61-79(55-74)105(10,11)12)57-94(90)114(96)101-87(70-42-32-27-33-43-70)64-81(107(16,17)18)65-88(101)75-58-97(108(19,20)21)111-98(59-75)109(22,23)24/h25-67H,1-24H3/i34D,35D,36D,37D,44D,45D,46D,47D
• InChIKey: VJQLOEGWRAIRBY-GXKIZYLZSA-N
• XLogP: 28.64
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1500.01
LogP ≤ 5	28.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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 171443922) is 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)nc(C(C)(C)C)c1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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 VJQLOEGWRAIRBY-GXKIZYLZSA-N. The full InChI is InChI=1S/C109H115BN4/c1-102(2,3)76-52-73(53-77(60-76)103(4,5)6)71-48-50-89-93(56-71)113(100-85(68-38-28-25-29-39-68)62-80(106(13,14)15)63-86(100)69-40-30-26-31-41-69)95-66-82(112-91-46-36-34-44-83(91)84-45-35-37-47-92(84)112)67-96-99(95)110(89)90-51-49-72(74-54-78(104(7,8)9)61-79(55-74)105(10,11)12)57-94(90)114(96)101-87(70-42-32-27-33-43-70)64-81(107(16,17)18)65-88(101)75-58-97(108(19,20)21)111-98(59-75)109(22,23)24/h25-67H,1-24H3/i34D,35D,36D,37D,44D,45D,46D,47D.

What are the key properties of 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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 1500.01 g/mol, XLogP of 28.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(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 171443922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).