5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C76H57BN2 — CID 170537327

About 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170537327) has the molecular formula C76H57BN2 and a molecular weight of 1009.12 g/mol. Its IUPAC name is 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 170537327
• Molecular Formula: C76H57BN2
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.46
• IUPAC Name: 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccccc1)B1c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C76H57BN2/c1-76(2,3)66-51-70-68(50-65(66)58-39-23-10-24-40-58)77-67-47-59(52-27-11-4-12-28-52)45-46-69(67)78(74-61(54-31-15-6-16-32-54)41-25-42-62(74)55-33-17-7-18-34-55)71-48-60(53-29-13-5-14-30-53)49-72(73(71)77)79(70)75-63(56-35-19-8-20-36-56)43-26-44-64(75)57-37-21-9-22-38-57/h4-51H,1-3H3
• InChIKey: XSKKAAYQNHCCBR-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.12
LogP ≤ 5	18.74
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 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 170537327) is 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c(cc1-c1ccccc1)B1c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is XSKKAAYQNHCCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57BN2/c1-76(2,3)66-51-70-68(50-65(66)58-39-23-10-24-40-58)77-67-47-59(52-27-11-4-12-28-52)45-46-69(67)78(74-61(54-31-15-6-16-32-54)41-25-42-62(74)55-33-17-7-18-34-55)71-48-60(53-29-13-5-14-30-53)49-72(73(71)77)79(70)75-63(56-35-19-8-20-36-56)43-26-44-64(75)57-37-21-9-22-38-57/h4-51H,1-3H3.

What are the key properties of 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1009.12 g/mol, XLogP of 18.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170537327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).