4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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

C64H57BN2O — CID 174293741

About 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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

4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 174293741) has the molecular formula C64H57BN2O and a molecular weight of 880.99 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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: 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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: 174293741
• Molecular Formula: C64H57BN2O
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.46
• IUPAC Name: 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccccc4)c4ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C64H57BN2O/c1-62(2,3)42-29-34-55-53(36-42)65-52-33-28-43(63(4,5)6)37-56(52)67(54-35-32-46(40-18-11-10-12-19-40)48-20-13-14-21-49(48)54)58-39-44(64(7,8)9)38-57(60(58)65)66(55)45-30-26-41(27-31-45)47-23-17-24-51-50-22-15-16-25-59(50)68-61(47)51/h10-39H,1-9H3
• InChIKey: IXLLJQBNTIJICV-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	16.05
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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 174293741) is 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc(-c4ccccc4)c4ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 IXLLJQBNTIJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57BN2O/c1-62(2,3)42-29-34-55-53(36-42)65-52-33-28-43(63(4,5)6)37-56(52)67(54-35-32-46(40-18-11-10-12-19-40)48-20-13-14-21-49(48)54)58-39-44(64(7,8)9)38-57(60(58)65)66(55)45-30-26-41(27-31-45)47-23-17-24-51-50-22-15-16-25-59(50)68-61(47)51/h10-39H,1-9H3.

What are the key properties of 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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?

4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 880.99 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylnaphthalen-1-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 174293741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).