11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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

C77H84BN3 — CID 171443917

About 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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

11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 171443917) has the molecular formula C77H84BN3 and a molecular weight of 1072.41 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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: 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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: 171443917
• Molecular Formula: C77H84BN3
• Molecular Weight: 1072.41 g/mol
• Exact Mass: 1071.74
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)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/C77H84BN3/c1-72(2,3)55-42-56(73(4,5)6)44-59(43-55)80-64-38-52(49-28-22-19-23-29-49)34-36-62(64)78-63-37-35-53(50-30-24-20-25-31-50)39-65(63)81(67-48-58(75(10,11)12)47-66(80)70(67)78)71-60(51-32-26-21-27-33-51)45-57(74(7,8)9)46-61(71)54-40-68(76(13,14)15)79-69(41-54)77(16,17)18/h19-48H,1-18H3/i19D,20D,22D,23D,24D,25D,28D,29D,30D,31D
• InChIKey: MXPYYVDPEWHPLN-JFHAXMDLSA-N
• XLogP: 19.62
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.41
LogP ≤ 5	19.62
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 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 171443917) is 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)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 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 MXPYYVDPEWHPLN-JFHAXMDLSA-N. The full InChI is InChI=1S/C77H84BN3/c1-72(2,3)55-42-56(73(4,5)6)44-59(43-55)80-64-38-52(49-28-22-19-23-29-49)34-36-62(64)78-63-37-35-53(50-30-24-20-25-31-50)39-65(63)81(67-48-58(75(10,11)12)47-66(80)70(67)78)71-60(51-32-26-21-27-33-51)45-57(74(7,8)9)46-61(71)54-40-68(76(13,14)15)79-69(41-54)77(16,17)18/h19-48H,1-18H3/i19D,20D,22D,23D,24D,25D,28D,29D,30D,31D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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?

11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 1072.41 g/mol, XLogP of 19.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2-(2,6-ditert-butyl-4-pyridinyl)-6-phenylphenyl]-14-(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 171443917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).