8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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

C82H75BN4 — CID 177115155

About 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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

8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 177115155) has the molecular formula C82H75BN4 and a molecular weight of 1127.34 g/mol. Its IUPAC name is 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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: 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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: 177115155
• Molecular Formula: C82H75BN4
• Molecular Weight: 1127.34 g/mol
• Exact Mass: 1126.61
• IUPAC Name: 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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: CC(C)(C)c1ccc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4C(C)(C)C)c4cccc6c4B5c4ccc(-n5c7ccccc7c7cccc(-c8ccc(C(C)(C)C)cc8)c75)cc4N6c4ccccc4C(C)(C)C)c23)cc1
• InChI: InChI=1S/C82H75BN4/c1-79(2,3)54-42-38-52(39-43-54)58-26-21-28-62-60-24-13-17-32-68(60)84(77(58)62)56-46-48-66-74(50-56)86(70-34-19-15-30-64(70)81(7,8)9)72-36-23-37-73-76(72)83(66)67-49-47-57(51-75(67)87(73)71-35-20-16-31-65(71)82(10,11)12)85-69-33-18-14-25-61(69)63-29-22-27-59(78(63)85)53-40-44-55(45-41-53)80(4,5)6/h13-51H,1-12H3
• InChIKey: CXYKAQLILNZQLK-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.34
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 177115155) is 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 CC(C)(C)c1ccc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4C(C)(C)C)c4cccc6c4B5c4ccc(-n5c7ccccc7c7cccc(-c8ccc(C(C)(C)C)cc8)c75)cc4N6c4ccccc4C(C)(C)C)c23)cc1.

What is the InChIKey of 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 CXYKAQLILNZQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H75BN4/c1-79(2,3)54-42-38-52(39-43-54)58-26-21-28-62-60-24-13-17-32-68(60)84(77(58)62)56-46-48-66-74(50-56)86(70-34-19-15-30-64(70)81(7,8)9)72-36-23-37-73-76(72)83(66)67-49-47-57(51-75(67)87(73)71-35-20-16-31-65(71)82(10,11)12)85-69-33-18-14-25-61(69)63-29-22-27-59(78(63)85)53-40-44-55(45-41-53)80(4,5)6/h13-51H,1-12H3.

What are the key properties of 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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?

8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 1127.34 g/mol, XLogP of 20.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(2-tert-butylphenyl)-5,17-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-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 177115155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).