4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C76H57BN2 — CID 171444332

About 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171444332) has the molecular formula C76H57BN2 and a molecular weight of 1009.12 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171444332
• Molecular Formula: C76H57BN2
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.46
• IUPAC Name: 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C76H57BN2/c1-76(2,3)66-43-23-22-38-61(66)59-45-47-70-68(49-59)77-67-48-58(52-26-10-4-11-27-52)44-46-69(67)78(74-62(54-30-14-6-15-31-54)39-24-40-63(74)55-32-16-7-17-33-55)71-50-60(53-28-12-5-13-29-53)51-72(73(71)77)79(70)75-64(56-34-18-8-19-35-56)41-25-42-65(75)57-36-20-9-21-37-57/h4-51H,1-3H3
• InChIKey: KRDUGKIBYUZGLX-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 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171444332) is 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

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

What are the key properties of 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(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 4-(2-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171444332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).