4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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

C54H51BN2O — CID 171740589

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 171740589) has the molecular formula C54H51BN2O and a molecular weight of 754.83 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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: 171740589
• Molecular Formula: C54H51BN2O
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.41
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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(-c5ccc6oc7ccccc7c6c5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C54H51BN2O/c1-52(2,3)36-20-26-40(27-21-36)57-46-29-23-38(54(7,8)9)33-44(46)55-43-32-37(53(4,5)6)22-28-45(43)56(47-14-12-15-48(57)51(47)55)39-24-17-34(18-25-39)35-19-30-50-42(31-35)41-13-10-11-16-49(41)58-50/h10-33H,1-9H3
• InChIKey: CIWKJPDRJUBZTG-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	13.23
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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 171740589) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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(-c5ccc6oc7ccccc7c6c5)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 CIWKJPDRJUBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51BN2O/c1-52(2,3)36-20-26-40(27-21-36)57-46-29-23-38(54(7,8)9)33-44(46)55-43-32-37(53(4,5)6)22-28-45(43)56(47-14-12-15-48(57)51(47)55)39-24-17-34(18-25-39)35-19-30-50-42(31-35)41-13-10-11-16-49(41)58-50/h10-33H,1-9H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 754.83 g/mol, XLogP of 13.23, 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-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 171740589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).