14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C68H67BN2O — CID 167393711

About 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167393711) has the molecular formula C68H67BN2O and a molecular weight of 939.11 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167393711
• Molecular Formula: C68H67BN2O
• Molecular Weight: 939.11 g/mol
• Exact Mass: 938.53
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3cccc5oc6ccccc6c35)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C68H67BN2O/c1-40-30-58-63-59(31-40)71(55-36-50-48(32-41(55)2)65(6,7)38-67(50,10)11)56-33-43(45-23-19-25-61-62(45)46-22-17-18-24-60(46)72-61)26-28-52(56)69(63)53-35-49-51(68(12,13)39-66(49,8)9)37-57(53)70(58)54-29-27-44(64(3,4)5)34-47(54)42-20-15-14-16-21-42/h14-37H,38-39H2,1-13H3
• InChIKey: FEBRIZZSPVTRNH-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	16.83
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 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167393711) is 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3cccc5oc6ccccc6c35)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is FEBRIZZSPVTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67BN2O/c1-40-30-58-63-59(31-40)71(55-36-50-48(32-41(55)2)65(6,7)38-67(50,10)11)56-33-43(45-23-19-25-61-62(45)46-22-17-18-24-60(46)72-61)26-28-52(56)69(63)53-35-49-51(68(12,13)39-66(49,8)9)37-57(53)70(58)54-29-27-44(64(3,4)5)34-47(54)42-20-15-14-16-21-42/h14-37H,38-39H2,1-13H3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 939.11 g/mol, XLogP of 16.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167393711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).