18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

C71H74BN3S — CID 167392310

About 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167392310) has the molecular formula C71H74BN3S and a molecular weight of 1015.29 g/mol. Its IUPAC name is 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167392310
• Molecular Formula: C71H74BN3S
• Molecular Weight: 1015.29 g/mol
• Exact Mass: 1014.59
• IUPAC Name: 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3cccc(C)c3)c3ccccc3C)cc1N2c1cc(C(C)(C)C)c2sc3ccccc3c2c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C71H74BN3S/c1-43-20-19-22-46(34-43)73(59-24-17-15-21-45(59)3)48-27-29-57-60(40-48)75(49-37-51-50-23-16-18-25-64(50)76-66(51)56(39-49)67(4,5)6)63-36-44(2)35-62-65(63)72(57)58-41-54-55(71(13,14)33-32-70(54,11)12)42-61(58)74(62)47-26-28-52-53(38-47)69(9,10)31-30-68(52,7)8/h15-29,34-42H,30-33H2,1-14H3/i2D3
• InChIKey: AMLXBBNIHWPGGN-BMSJAHLVSA-N
• XLogP: 18.53
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.29
LogP ≤ 5	18.53
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 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (CID 167392310) is 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3cccc(C)c3)c3ccccc3C)cc1N2c1cc(C(C)(C)C)c2sc3ccccc3c2c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is AMLXBBNIHWPGGN-BMSJAHLVSA-N. The full InChI is InChI=1S/C71H74BN3S/c1-43-20-19-22-46(34-43)73(59-24-17-15-21-45(59)3)48-27-29-57-60(40-48)75(49-37-51-50-23-16-18-25-64(50)76-66(51)56(39-49)67(4,5)6)63-36-44(2)35-62-65(63)72(57)58-41-54-55(71(13,14)33-32-70(54,11)12)42-61(58)74(62)47-26-28-52-53(38-47)69(9,10)31-30-68(52,7)8/h15-29,34-42H,30-33H2,1-14H3/i2D3.

What are the key properties of 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1015.29 g/mol, XLogP of 18.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).