11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine

C79H78BN3O — CID 177058988

About 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine

11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine (PubChem CID 177058988) has the molecular formula C79H78BN3O and a molecular weight of 1096.32 g/mol. Its IUPAC name is 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine
• PubChem CID: 177058988
• Molecular Formula: C79H78BN3O
• Molecular Weight: 1096.32 g/mol
• Exact Mass: 1095.62
• IUPAC Name: 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)c(C)c1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C79H78BN3O/c1-49-44-56(77(7,8)9)45-50(2)73(49)81(58-34-28-53(29-35-58)52-22-17-16-18-23-52)61-40-42-66-68(48-61)82(59-36-30-54(31-37-59)62-25-21-26-64-63-24-19-20-27-71(63)84-75(62)64)69-46-57(78(10,11)12)47-70-72(69)80(66)67-43-41-65(79(13,14)15)51(3)74(67)83(70)60-38-32-55(33-39-60)76(4,5)6/h16-48H,1-15H3
• InChIKey: YOOLEXPAJFTCEF-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.32
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine?

The IUPAC name of 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine (CID 177058988) is 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine.

What is the SMILES notation for 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine?

The canonical SMILES for 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine is Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)c(C)c1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine?

The InChIKey is YOOLEXPAJFTCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H78BN3O/c1-49-44-56(77(7,8)9)45-50(2)73(49)81(58-34-28-53(29-35-58)52-22-17-16-18-23-52)61-40-42-66-68(48-61)82(59-36-30-54(31-37-59)62-25-21-26-64-63-24-19-20-27-71(63)84-75(62)64)69-46-57(78(10,11)12)47-70-72(69)80(66)67-43-41-65(79(13,14)15)51(3)74(67)83(70)60-38-32-55(33-39-60)76(4,5)6/h16-48H,1-15H3.

What are the key properties of 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine?

11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine has a molecular weight of 1096.32 g/mol, XLogP of 20.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-16-methyl-N-(4-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-nonaen-5-amine is sourced from PubChem (CID 177058988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).