8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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

C116H100BN3O2 — CID 177067445

About 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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 177067445) has the molecular formula C116H100BN3O2 and a molecular weight of 1578.91 g/mol. Its IUPAC name is 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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: 177067445
• Molecular Formula: C116H100BN3O2
• Molecular Weight: 1578.91 g/mol
• Exact Mass: 1577.79
• IUPAC Name: 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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)c1cccc(-c2cc(-c3cccc(C(C)(C)C)c3)c3oc4ccccc4c3c2N2c3ccc(-c4cccc(-c5ccccc5)c4)cc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(-c5cccc(C(C)(C)C)c5)c5oc6ccccc6c45)c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C116H100BN3O2/c1-112(2,3)81-43-29-39-77(60-81)90-69-92(79-41-31-45-83(62-79)114(7,8)9)110-105(88-48-23-26-51-103(88)121-110)108(90)119-99-58-54-76(74-38-28-37-73(59-74)71-33-18-16-19-34-71)65-96(99)117-95-56-55-86(118-97-50-25-22-47-87(97)94-64-75(53-57-98(94)118)72-35-20-17-21-36-72)68-100(95)120(102-67-85(116(13,14)15)66-101(119)107(102)117)109-91(78-40-30-44-82(61-78)113(4,5)6)70-93(80-42-32-46-84(63-80)115(10,11)12)111-106(109)89-49-24-27-52-104(89)122-111/h16-70H,1-15H3
• InChIKey: KSLPCIBWBYSJOA-UHFFFAOYSA-N
• XLogP: 30.82
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1578.91
LogP ≤ 5	30.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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 177067445) is 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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)c1cccc(-c2cc(-c3cccc(C(C)(C)C)c3)c3oc4ccccc4c3c2N2c3ccc(-c4cccc(-c5ccccc5)c4)cc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(-c5cccc(C(C)(C)C)c5)c5oc6ccccc6c45)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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 KSLPCIBWBYSJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H100BN3O2/c1-112(2,3)81-43-29-39-77(60-81)90-69-92(79-41-31-45-83(62-79)114(7,8)9)110-105(88-48-23-26-51-103(88)121-110)108(90)119-99-58-54-76(74-38-28-37-73(59-74)71-33-18-16-19-34-71)65-96(99)117-95-56-55-86(118-97-50-25-22-47-87(97)94-64-75(53-57-98(94)118)72-35-20-17-21-36-72)68-100(95)120(102-67-85(116(13,14)15)66-101(119)107(102)117)109-91(78-40-30-44-82(61-78)113(4,5)6)70-93(80-42-32-46-84(63-80)115(10,11)12)111-106(109)89-49-24-27-52-104(89)122-111/h16-70H,1-15H3.

What are the key properties of 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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 1578.91 g/mol, XLogP of 30.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(3-phenylphenyl)-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 177067445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).