14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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

C70H68BNO — CID 169038382

About 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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

14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038382) has the molecular formula C70H68BNO and a molecular weight of 960.19 g/mol. Its IUPAC name is 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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: 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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: 169038382
• Molecular Formula: C70H68BNO
• Molecular Weight: 960.19 g/mol
• Exact Mass: 959.60
• IUPAC Name: 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3B3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4Oc4cc(-c5ccccc5)cc2c43)c([2H])c1[2H]
• InChI: InChI=1S/C70H68BNO/c1-67(2,3)53-35-50(36-54(43-53)68(4,5)6)48-31-33-61-59(39-48)71-60-40-49(51-37-55(69(7,8)9)44-56(38-51)70(10,11)12)32-34-63(60)73-64-42-52(45-23-16-13-17-24-45)41-62(65(64)71)72(61)66-57(46-25-18-14-19-26-46)29-22-30-58(66)47-27-20-15-21-28-47/h13-44H,1-12H3/i14D,15D,18D,19D,20D,21D,25D,26D,27D,28D
• InChIKey: AHXCRPWYMBXIOG-NPWYYXGBSA-N
• XLogP: 17.62
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.19
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038382) is 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3B3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4Oc4cc(-c5ccccc5)cc2c43)c([2H])c1[2H].

What is the InChIKey of 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 AHXCRPWYMBXIOG-NPWYYXGBSA-N. The full InChI is InChI=1S/C70H68BNO/c1-67(2,3)53-35-50(36-54(43-53)68(4,5)6)48-31-33-61-59(39-48)71-60-40-49(51-37-55(69(7,8)9)44-56(38-51)70(10,11)12)32-34-63(60)73-64-42-52(45-23-16-13-17-24-45)41-62(65(64)71)72(61)66-57(46-25-18-14-19-26-46)29-22-30-58(66)47-27-20-15-21-28-47/h13-44H,1-12H3/i14D,15D,18D,19D,20D,21D,25D,26D,27D,28D.

What are the key properties of 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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?

14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 960.19 g/mol, XLogP of 17.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).