5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C77H85BN2O — CID 167394018

About 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167394018) has the molecular formula C77H85BN2O and a molecular weight of 1065.35 g/mol. Its IUPAC name is 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 167394018
• Molecular Formula: C77H85BN2O
• Molecular Weight: 1065.35 g/mol
• Exact Mass: 1064.68
• IUPAC Name: 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5cccc6oc7ccccc7c56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C77H85BN2O/c1-46-38-54-56(75(13,14)37-36-74(54,11)12)43-61(46)80-63-44-57-55(76(15,16)45-77(57,17)18)42-59(63)78-58-35-30-49(68(47-26-31-50(32-27-47)71(2,3)4)48-28-33-51(34-29-48)72(5,6)7)39-62(58)79(64-40-52(73(8,9)10)41-65(80)70(64)78)60-23-21-25-67-69(60)53-22-19-20-24-66(53)81-67/h19-35,38-44,68H,36-37,45H2,1-18H3
• InChIKey: ZQDWOCCIPQYADS-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.35
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167394018) is 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5cccc6oc7ccccc7c56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is ZQDWOCCIPQYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H85BN2O/c1-46-38-54-56(75(13,14)37-36-74(54,11)12)43-61(46)80-63-44-57-55(76(15,16)45-77(57,17)18)42-59(63)78-58-35-30-49(68(47-26-31-50(32-27-47)71(2,3)4)48-28-33-51(34-29-48)72(5,6)7)39-62(58)79(64-40-52(73(8,9)10)41-65(80)70(64)78)60-23-21-25-67-69(60)53-22-19-20-24-66(53)81-67/h19-35,38-44,68H,36-37,45H2,1-18H3.

What are the key properties of 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 1065.35 g/mol, XLogP of 19.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bis(4-tert-butylphenyl)methyl]-11-tert-butyl-8-dibenzofuran-1-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167394018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).