5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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

C76H77BN2 — CID 174009108

About 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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

5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 174009108) has the molecular formula C76H77BN2 and a molecular weight of 1029.28 g/mol. Its IUPAC name is 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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: 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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: 174009108
• Molecular Formula: C76H77BN2
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1028.62
• IUPAC Name: 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)ccc2B4c2ccc(-c4c5ccccc5c(-c5ccc(C(C)(C)C)cc5)c5ccccc45)cc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C76H77BN2/c1-72(2,3)52-29-24-48(25-30-52)51-45-67-71-68(46-51)79(58-40-35-55(36-41-58)75(10,11)12)66-47-56(76(13,14)15)37-43-64(66)77(71)63-42-28-50(44-65(63)78(67)57-38-33-54(34-39-57)74(7,8)9)70-61-22-18-16-20-59(61)69(60-21-17-19-23-62(60)70)49-26-31-53(32-27-49)73(4,5)6/h16-47H,1-15H3
• InChIKey: AKRCVPJSYZYOOK-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 174009108) is 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)ccc2B4c2ccc(-c4c5ccccc5c(-c5ccc(C(C)(C)C)cc5)c5ccccc45)cc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 AKRCVPJSYZYOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77BN2/c1-72(2,3)52-29-24-48(25-30-52)51-45-67-71-68(46-51)79(58-40-35-55(36-41-58)75(10,11)12)66-47-56(76(13,14)15)37-43-64(66)77(71)63-42-28-50(44-65(63)78(67)57-38-33-54(34-39-57)74(7,8)9)70-61-22-18-16-20-59(61)69(60-21-17-19-23-62(60)70)49-26-31-53(32-27-49)73(4,5)6/h16-47H,1-15H3.

What are the key properties of 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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?

5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 1029.28 g/mol, XLogP of 19.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8,11,14-tris(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-9-yl]-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 174009108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).