5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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

C58H53BN2O — CID 174293756

About 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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

5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 174293756) has the molecular formula C58H53BN2O and a molecular weight of 804.89 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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: 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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: 174293756
• Molecular Formula: C58H53BN2O
• Molecular Weight: 804.89 g/mol
• Exact Mass: 804.43
• IUPAC Name: 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc2ccccc2c1
• InChI: InChI=1S/C58H53BN2O/c1-56(2,3)39-24-29-47-49(32-39)60(42-26-22-37(23-27-42)44-18-14-19-46-45-17-12-13-20-53(45)62-55(44)46)51-34-41(58(7,8)9)35-52-54(51)59(47)48-30-25-40(57(4,5)6)33-50(48)61(52)43-28-21-36-15-10-11-16-38(36)31-43/h10-35H,1-9H3
• InChIKey: CJPWEVJRFVNGLD-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.89
LogP ≤ 5	14.38
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 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 174293756) is 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc2ccccc2c1.

What is the InChIKey of 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 CJPWEVJRFVNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2O/c1-56(2,3)39-24-29-47-49(32-39)60(42-26-22-37(23-27-42)44-18-14-19-46-45-17-12-13-20-53(45)62-55(44)46)51-34-41(58(7,8)9)35-52-54(51)59(47)48-30-25-40(57(4,5)6)33-50(48)61(52)43-28-21-36-15-10-11-16-38(36)31-43/h10-35H,1-9H3.

What are the key properties of 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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?

5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 804.89 g/mol, XLogP of 14.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-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 174293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).