11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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

C70H69BN2 — CID 176735989

About 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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

11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 176735989) has the molecular formula C70H69BN2 and a molecular weight of 949.15 g/mol. Its IUPAC name is 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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: 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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: 176735989
• Molecular Formula: C70H69BN2
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.56
• IUPAC Name: 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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: CCCCc1cc(CCCC)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(CCCC)c1
• InChI: InChI=1S/C70H69BN2/c1-7-10-26-49-43-56(27-11-8-2)68(57(44-49)28-12-9-3)72-63-41-39-54(50-29-17-13-18-30-50)45-61(63)71-62-46-55(51-31-19-14-20-32-51)40-42-64(62)73(66-48-58(70(4,5)6)47-65(72)67(66)71)69-59(52-33-21-15-22-34-52)37-25-38-60(69)53-35-23-16-24-36-53/h13-25,29-48H,7-12,26-28H2,1-6H3
• InChIKey: SZAIWIWKRSRFGY-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	17.76
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 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 176735989) is 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 CCCCc1cc(CCCC)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(CCCC)c1.

What is the InChIKey of 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 SZAIWIWKRSRFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H69BN2/c1-7-10-26-49-43-56(27-11-8-2)68(57(44-49)28-12-9-3)72-63-41-39-54(50-29-17-13-18-30-50)45-61(63)71-62-46-55(51-31-19-14-20-32-51)40-42-64(62)73(66-48-58(70(4,5)6)47-65(72)67(66)71)69-59(52-33-21-15-22-34-52)37-25-38-60(69)53-35-23-16-24-36-53/h13-25,29-48H,7-12,26-28H2,1-6H3.

What are the key properties of 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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?

11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 949.15 g/mol, XLogP of 17.76, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-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 176735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).