11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine

C84H72BN3O — CID 176635309

About 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine

11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine (PubChem CID 176635309) has the molecular formula C84H72BN3O and a molecular weight of 1150.33 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine
• PubChem CID: 176635309
• Molecular Formula: C84H72BN3O
• Molecular Weight: 1150.33 g/mol
• Exact Mass: 1149.58
• IUPAC Name: 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(-c4cccc5c4oc4ccccc45)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(-c3ccccc3)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C84H72BN3O/c1-82(2,3)61-37-44-64(45-38-61)86(74-49-39-62(83(4,5)6)51-71(74)58-26-17-12-18-27-58)67-46-47-72-76(54-67)88(66-42-34-59(35-43-66)68-29-21-30-70-69-28-19-20-31-79(69)89-81(68)70)78-53-63(84(7,8)9)52-77-80(78)85(72)73-50-60(56-24-15-11-16-25-56)36-48-75(73)87(77)65-40-32-57(33-41-65)55-22-13-10-14-23-55/h10-54H,1-9H3
• InChIKey: XJUQMHOGZXIJRI-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.33
LogP ≤ 5	21.70
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-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine (CID 176635309) is 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(-c4cccc5c4oc4ccccc45)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(-c3ccccc3)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine?

The InChIKey is XJUQMHOGZXIJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H72BN3O/c1-82(2,3)61-37-44-64(45-38-61)86(74-49-39-62(83(4,5)6)51-71(74)58-26-17-12-18-27-58)67-46-47-72-76(54-67)88(66-42-34-59(35-43-66)68-29-21-30-70-69-28-19-20-31-79(69)89-81(68)70)78-53-63(84(7,8)9)52-77-80(78)85(72)73-50-60(56-24-15-11-16-25-56)36-48-75(73)87(77)65-40-32-57(33-41-65)55-22-13-10-14-23-55/h10-54H,1-9H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine?

11-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine has a molecular weight of 1150.33 g/mol, XLogP of 21.70, 9 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-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-nonaen-5-amine is sourced from PubChem (CID 176635309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).