11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 176735984

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

11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 176735984) has the molecular formula C78H69BN2 and a molecular weight of 1045.24 g/mol. Its IUPAC name is 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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: 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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: 176735984
• Molecular Formula: C78H69BN2
• Molecular Weight: 1045.24 g/mol
• Exact Mass: 1044.56
• IUPAC Name: 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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: CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C78H69BN2/c1-8-9-28-61-45-62(55-33-20-12-21-34-55)46-65(56-35-22-13-23-36-56)75(61)80-70-43-41-59(53-29-16-10-17-30-53)47-68(70)79-69-48-60(54-31-18-11-19-32-54)42-44-71(69)81(73-52-64(78(5,6)7)51-72(80)74(73)79)76-66(57-37-24-14-25-38-57)49-63(77(2,3)4)50-67(76)58-39-26-15-27-40-58/h10-27,29-52H,8-9,28H2,1-7H3
• InChIKey: MJHDHMWWEDBVIK-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.24
LogP ≤ 5	19.71
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-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 176735984) is 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)c1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 MJHDHMWWEDBVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H69BN2/c1-8-9-28-61-45-62(55-33-20-12-21-34-55)46-65(56-35-22-13-23-36-56)75(61)80-70-43-41-59(53-29-16-10-17-30-53)47-68(70)79-69-48-60(54-31-18-11-19-32-54)42-44-71(69)81(73-52-64(78(5,6)7)51-72(80)74(73)79)76-66(57-37-24-14-25-38-57)49-63(77(2,3)4)50-67(76)58-39-26-15-27-40-58/h10-27,29-52H,8-9,28H2,1-7H3.

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

11-tert-butyl-8-(2-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 19.71, 11 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-butyl-4,6-diphenylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-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 176735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).