11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine

C84H74BN3O — CID 176635372

About 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine

11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine (PubChem CID 176635372) has the molecular formula C84H74BN3O and a molecular weight of 1152.35 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine
• PubChem CID: 176635372
• Molecular Formula: C84H74BN3O
• Molecular Weight: 1152.35 g/mol
• Exact Mass: 1151.59
• IUPAC Name: 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C84H74BN3O/c1-53-47-60(83(6,7)8)48-54(2)80(53)86(62-40-36-59(37-41-62)82(3,4)5)64-42-44-71-75(52-64)87(63-38-33-57(34-39-63)66-30-22-31-70-69-29-20-21-32-78(69)89-81(66)70)76-50-61(84(9,10)11)51-77-79(76)85(71)72-49-58(55-23-14-12-15-24-55)35-45-74(72)88(77)73-46-43-65(56-25-16-13-17-26-56)67-27-18-19-28-68(67)73/h12-52H,1-11H3
• InChIKey: DVBMBAUYQQFGGH-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.35
LogP ≤ 5	21.80
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-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine (CID 176635372) is 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine is Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)c2ccccc12.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine?

The InChIKey is DVBMBAUYQQFGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H74BN3O/c1-53-47-60(83(6,7)8)48-54(2)80(53)86(62-40-36-59(37-41-62)82(3,4)5)64-42-44-71-75(52-64)87(63-38-33-57(34-39-63)66-30-22-31-70-69-29-20-21-32-78(69)89-81(66)70)76-50-61(84(9,10)11)51-77-79(76)85(71)72-49-58(55-23-14-12-15-24-55)35-45-74(72)88(77)73-46-43-65(56-25-16-13-17-26-56)67-27-18-19-28-68(67)73/h12-52H,1-11H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine?

11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine has a molecular weight of 1152.35 g/mol, XLogP of 21.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-nonaen-5-amine is sourced from PubChem (CID 176635372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).