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

C95H96BN3 — CID 171444065

About 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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 171444065) has the molecular formula C95H96BN3 and a molecular weight of 1300.71 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)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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: 171444065
• Molecular Formula: C95H96BN3
• Molecular Weight: 1300.71 g/mol
• Exact Mass: 1299.83
• IUPAC Name: 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C95H96BN3/c1-90(2,3)71-48-68(49-72(56-71)91(4,5)6)69-52-83-87-84(53-69)99(89-77(65-42-32-23-33-43-65)59-74(93(10,11)12)60-78(89)70-54-85(94(13,14)15)97-86(55-70)95(16,17)18)82-51-67(62-36-26-20-27-37-62)45-47-80(82)96(87)79-46-44-66(61-34-24-19-25-35-61)50-81(79)98(83)88-75(63-38-28-21-29-39-63)57-73(92(7,8)9)58-76(88)64-40-30-22-31-41-64/h19-60H,1-18H3/i19D,20D,24D,25D,26D,27D,34D,35D,36D,37D
• InChIKey: YPTWHHLFUMLELH-GVNQCDPUSA-N
• XLogP: 24.62
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1300.71
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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 171444065) is 8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c([2H])c1[2H].

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)-11-(3,5-ditert-butylphenyl)-5,17-bis(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 YPTWHHLFUMLELH-GVNQCDPUSA-N. The full InChI is InChI=1S/C95H96BN3/c1-90(2,3)71-48-68(49-72(56-71)91(4,5)6)69-52-83-87-84(53-69)99(89-77(65-42-32-23-33-43-65)59-74(93(10,11)12)60-78(89)70-54-85(94(13,14)15)97-86(55-70)95(16,17)18)82-51-67(62-36-26-20-27-37-62)45-47-80(82)96(87)79-46-44-66(61-34-24-19-25-35-61)50-81(79)98(83)88-75(63-38-28-21-29-39-63)57-73(92(7,8)9)58-76(88)64-40-30-22-31-41-64/h19-60H,1-18H3/i19D,20D,24D,25D,26D,27D,34D,35D,36D,37D.

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)-11-(3,5-ditert-butylphenyl)-5,17-bis(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-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-5,17-bis(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 1300.71 g/mol, XLogP of 24.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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)-11-(3,5-ditert-butylphenyl)-5,17-bis(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 171444065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).