11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine

C76H84BN3O — CID 167391742

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine (PubChem CID 167391742) has the molecular formula C76H84BN3O and a molecular weight of 1066.34 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine
• PubChem CID: 167391742
• Molecular Formula: C76H84BN3O
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1065.67
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6oc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C76H84BN3O/c1-46-37-56-58(74(13,14)36-35-73(56,11)12)43-62(46)80-64-44-59-57(75(15,16)45-76(59,17)18)42-61(64)77-60-33-31-53(78(50-27-23-47(24-28-50)70(2,3)4)51-29-25-48(26-30-51)71(5,6)7)41-63(60)79(65-38-49(72(8,9)10)39-66(80)69(65)77)52-32-34-68-55(40-52)54-21-19-20-22-67(54)81-68/h19-34,37-44H,35-36,45H2,1-18H3
• InChIKey: INTWXCYMTKQMID-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	19.65
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,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine (CID 167391742) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6oc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine?

The InChIKey is INTWXCYMTKQMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3O/c1-46-37-56-58(74(13,14)36-35-73(56,11)12)43-62(46)80-64-44-59-57(75(15,16)45-76(59,17)18)42-61(64)77-60-33-31-53(78(50-27-23-47(24-28-50)70(2,3)4)51-29-25-48(26-30-51)71(5,6)7)41-63(60)79(65-38-49(72(8,9)10)39-66(80)69(65)77)52-32-34-68-55(40-52)54-21-19-20-22-67(54)81-68/h19-34,37-44H,35-36,45H2,1-18H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine has a molecular weight of 1066.34 g/mol, XLogP of 19.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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-nonaen-5-amine is sourced from PubChem (CID 167391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).