4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine

C78H70BN3 — CID 162507832

About 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine

4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine (PubChem CID 162507832) has the molecular formula C78H70BN3 and a molecular weight of 1062.26 g/mol. Its IUPAC name is 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine.

Molecular Properties

• Compound Name: 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine
• PubChem CID: 162507832
• Molecular Formula: C78H70BN3
• Molecular Weight: 1062.26 g/mol
• Exact Mass: 1061.58
• IUPAC Name: 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine
• SMILES: [2H]c1ccc(C(C)(C)c2ccc(N3c4ccc(C(C)(C)c5ccc([2H])cc5)cc4B4c5ccc(C(C)(C)c6ccccc6)cc5N(c5cccc(C(C)(C)c6ccccc6)c5)c5cc(N(c6ccccc6)c6ccccc6)cc3c54)cc2)cc1
• InChI: InChI=1S/C78H70BN3/c1-75(2,55-28-15-9-16-29-55)59-42-46-65(47-43-59)81-70-49-45-61(77(5,6)57-32-19-11-20-33-57)51-69(70)79-68-48-44-62(78(7,8)58-34-21-12-22-35-58)52-71(68)82(66-41-27-36-60(50-66)76(3,4)56-30-17-10-18-31-56)73-54-67(53-72(81)74(73)79)80(63-37-23-13-24-38-63)64-39-25-14-26-40-64/h9-54H,1-8H3/i9D,11D
• InChIKey: XALAJFIBVMQJLU-TVSHPJQCSA-N
• XLogP: 18.54
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.26
LogP ≤ 5	18.54
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 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The IUPAC name of 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine (CID 162507832) is 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine.

What is the SMILES notation for 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The canonical SMILES for 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine is [2H]c1ccc(C(C)(C)c2ccc(N3c4ccc(C(C)(C)c5ccc([2H])cc5)cc4B4c5ccc(C(C)(C)c6ccccc6)cc5N(c5cccc(C(C)(C)c6ccccc6)c5)c5cc(N(c6ccccc6)c6ccccc6)cc3c54)cc2)cc1.

What is the InChIKey of 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The InChIKey is XALAJFIBVMQJLU-TVSHPJQCSA-N. The full InChI is InChI=1S/C78H70BN3/c1-75(2,55-28-15-9-16-29-55)59-42-46-65(47-43-59)81-70-49-45-61(77(5,6)57-32-19-11-20-33-57)51-69(70)79-68-48-44-62(78(7,8)58-34-21-12-22-35-58)52-71(68)82(66-41-27-36-60(50-66)76(3,4)56-30-17-10-18-31-56)73-54-67(53-72(81)74(73)79)80(63-37-23-13-24-38-63)64-39-25-14-26-40-64/h9-54H,1-8H3/i9D,11D.

What are the key properties of 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine has a molecular weight of 1062.26 g/mol, XLogP of 18.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-deuteriophenyl)propan-2-yl]-8-[4-[2-(4-deuteriophenyl)propan-2-yl]phenyl]-N,N-diphenyl-17-(2-phenylpropan-2-yl)-14-[3-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine is sourced from PubChem (CID 162507832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).