8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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

C67H56BN3 — CID 164941334

About 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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

8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 164941334) has the molecular formula C67H56BN3 and a molecular weight of 914.02 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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: 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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: 164941334
• Molecular Formula: C67H56BN3
• Molecular Weight: 914.02 g/mol
• Exact Mass: 913.46
• IUPAC Name: 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)cc2c43)cc1
• InChI: InChI=1S/C67H56BN3/c1-66(2,3)53-29-33-55(34-30-53)70-61-37-27-49(45-19-11-7-12-20-45)39-57(61)68-58-40-50(46-21-13-8-14-22-46)28-38-62(58)71(56-35-31-54(32-36-56)67(4,5)6)64-44-52(43-63(70)65(64)68)60-42-51(47-23-15-9-16-24-47)41-59(69-60)48-25-17-10-18-26-48/h7-44H,1-6H3
• InChIKey: BJIGZFVBUYJMPU-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.02
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 164941334) is 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)cc2c43)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 BJIGZFVBUYJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56BN3/c1-66(2,3)53-29-33-55(34-30-53)70-61-37-27-49(45-19-11-7-12-20-45)39-57(61)68-58-40-50(46-21-13-8-14-22-46)28-38-62(58)71(56-35-31-54(32-36-56)67(4,5)6)64-44-52(43-63(70)65(64)68)60-42-51(47-23-15-9-16-24-47)41-59(69-60)48-25-17-10-18-26-48/h7-44H,1-6H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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?

8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 914.02 g/mol, XLogP of 16.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 164941334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).