8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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

C78H69BN2 — CID 167399252

About 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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

8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 167399252) has the molecular formula C78H69BN2 and a molecular weight of 1045.24 g/mol. Its IUPAC name is 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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: 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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: 167399252
• Molecular Formula: C78H69BN2
• Molecular Weight: 1045.24 g/mol
• Exact Mass: 1044.56
• IUPAC Name: 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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: CC(C)(c1ccccc1)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)c5ccccc5)cc(C(C)(C)c5ccccc5)c4)c4cccc2c43)cc(C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C78H69BN2/c1-75(2,58-32-19-11-20-33-58)62-48-63(76(3,4)59-34-21-12-22-35-59)51-66(50-62)80-70-40-27-41-71-74(70)79(68-44-42-56(46-72(68)80)54-28-15-9-16-29-54)69-45-43-57(55-30-17-10-18-31-55)47-73(69)81(71)67-52-64(77(5,6)60-36-23-13-24-37-60)49-65(53-67)78(7,8)61-38-25-14-26-39-61/h9-53H,1-8H3
• InChIKey: GJPWJPGRHCMPAH-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.24
LogP ≤ 5	18.41
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 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 167399252) is 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 CC(C)(c1ccccc1)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)c5ccccc5)cc(C(C)(C)c5ccccc5)c4)c4cccc2c43)cc(C(C)(C)c2ccccc2)c1.

What is the InChIKey of 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 GJPWJPGRHCMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H69BN2/c1-75(2,58-32-19-11-20-33-58)62-48-63(76(3,4)59-34-21-12-22-35-59)51-66(50-62)80-70-40-27-41-71-74(70)79(68-44-42-56(46-72(68)80)54-28-15-9-16-29-54)69-45-43-57(55-30-17-10-18-31-55)47-73(69)81(71)67-52-64(77(5,6)60-36-23-13-24-37-60)49-65(53-67)78(7,8)61-38-25-14-26-39-61/h9-53H,1-8H3.

What are the key properties of 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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?

8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 1045.24 g/mol, XLogP of 18.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[3,5-bis(2-phenylpropan-2-yl)phenyl]-5,17-diphenyl-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 167399252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).