8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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

C77H86BN3S — CID 167394729

About 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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

8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 167394729) has the molecular formula C77H86BN3S and a molecular weight of 1099.45 g/mol. Its IUPAC name is 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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: 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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: 167394729
• Molecular Formula: C77H86BN3S
• Molecular Weight: 1099.45 g/mol
• Exact Mass: 1098.68
• IUPAC Name: 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C77H86BN3S/c1-46-36-66-70-67(37-46)81(63-43-59-57(38-47(63)2)74(12,13)34-35-75(59,14)15)65-44-60-58(76(16,17)45-77(60,18)19)42-62(65)78(70)61-32-29-54(79(51-25-20-48(21-26-51)71(3,4)5)52-27-22-49(23-28-52)72(6,7)8)41-64(61)80(66)53-30-33-68-56(40-53)55-31-24-50(73(9,10)11)39-69(55)82-68/h20-33,36-44H,34-35,45H2,1-19H3/i1D3
• InChIKey: PQGGXKBUBLTCHS-FIBGUPNXSA-N
• XLogP: 20.42
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.45
LogP ≤ 5	20.42
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 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 167394729) is 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CC4(C)C.

What is the InChIKey of 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 PQGGXKBUBLTCHS-FIBGUPNXSA-N. The full InChI is InChI=1S/C77H86BN3S/c1-46-36-66-70-67(37-46)81(63-43-59-57(38-47(63)2)74(12,13)34-35-75(59,14)15)65-44-60-58(76(16,17)45-77(60,18)19)42-62(65)78(70)61-32-29-54(79(51-25-20-48(21-26-51)71(3,4)5)52-27-22-49(23-28-52)72(6,7)8)41-64(61)80(66)53-30-33-68-56(40-53)55-31-24-50(73(9,10)11)39-69(55)82-68/h20-33,36-44H,34-35,45H2,1-19H3/i1D3.

What are the key properties of 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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?

8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 1099.45 g/mol, XLogP of 20.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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 167394729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).