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

C95H96BN3 — CID 171444000

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

14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (PubChem CID 171444000) has the molecular formula C95H96BN3 and a molecular weight of 1295.68 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171444000
• Molecular Formula: C95H96BN3
• Molecular Weight: 1295.68 g/mol
• Exact Mass: 1294.80
• IUPAC Name: 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)n2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cccc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C95H96BN3/c1-90(2,3)70-42-31-41-65(49-70)67-46-48-80-83(53-67)98(88-75(62-35-25-20-26-36-62)57-73(93(10,11)12)58-76(88)63-37-27-21-28-38-63)84-54-69(68-50-71(91(4,5)6)56-72(51-68)92(7,8)9)55-85-87(84)96(80)79-47-45-66(61-33-23-19-24-34-61)52-82(79)99(85)89-77(64-39-29-22-30-40-64)59-74(94(13,14)15)60-78(89)81-43-32-44-86(97-81)95(16,17)18/h19-60H,1-18H3/i19D,23D,24D,33D,34D
• InChIKey: JKDHDNQNPVUGLC-UWGPEVIZSA-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	1295.68
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 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (CID 171444000) is 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene.

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

The canonical SMILES for 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)n2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cccc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

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

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

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

14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1295.68 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 14-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171444000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).