4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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

C58H59BN2O — CID 171740590

About 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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

4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590) has the molecular formula C58H59BN2O and a molecular weight of 810.93 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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: 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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: 171740590
• Molecular Formula: C58H59BN2O
• Molecular Weight: 810.93 g/mol
• Exact Mass: 810.47
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)c(-c5ccc6c(c5)oc5ccccc56)c4)c4cccc2c43)cc1
• InChI: InChI=1S/C58H59BN2O/c1-55(2,3)37-21-25-40(26-22-37)60-48-30-23-38(56(4,5)6)33-46(48)59-47-34-39(57(7,8)9)24-31-49(47)61(51-18-15-17-50(60)54(51)59)41-27-29-45(58(10,11)12)44(35-41)36-20-28-43-42-16-13-14-19-52(42)62-53(43)32-36/h13-35H,1-12H3
• InChIKey: ZBHUPYUNQFSJNR-UHFFFAOYSA-N
• XLogP: 14.53
• 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	810.93
LogP ≤ 5	14.53
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 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590) is 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)c(-c5ccc6c(c5)oc5ccccc56)c4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 ZBHUPYUNQFSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2O/c1-55(2,3)37-21-25-40(26-22-37)60-48-30-23-38(56(4,5)6)33-46(48)59-47-34-39(57(7,8)9)24-31-49(47)61(51-18-15-17-50(60)54(51)59)41-27-29-45(58(10,11)12)44(35-41)36-20-28-43-42-16-13-14-19-52(42)62-53(43)32-36/h13-35H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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?

4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 810.93 g/mol, XLogP of 14.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).