18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine

C71H74BN3S — CID 167392269

About 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine

18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine (PubChem CID 167392269) has the molecular formula C71H74BN3S and a molecular weight of 1015.29 g/mol. Its IUPAC name is 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• PubChem CID: 167392269
• Molecular Formula: C71H74BN3S
• Molecular Weight: 1015.29 g/mol
• Exact Mass: 1014.59
• IUPAC Name: 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),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(c3ccccc3C)c3ccccc3C)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C71H74BN3S/c1-43-35-62-66-63(36-43)75(48-24-28-52-53(39-48)69(9,10)32-31-68(52,7)8)61-42-55-54(70(11,12)33-34-71(55,13)14)41-57(61)72(66)56-29-25-49(73(58-21-17-15-19-44(58)2)59-22-18-16-20-45(59)3)40-60(56)74(62)47-26-30-64-51(38-47)50-27-23-46(67(4,5)6)37-65(50)76-64/h15-30,35-42H,31-34H2,1-14H3/i1D3
• InChIKey: DPXYDHAAZDKQKH-FIBGUPNXSA-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-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The IUPAC name of 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine (CID 167392269) is 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The canonical SMILES for 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),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(c3ccccc3C)c3ccccc3C)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The InChIKey is DPXYDHAAZDKQKH-FIBGUPNXSA-N. The full InChI is InChI=1S/C71H74BN3S/c1-43-35-62-66-63(36-43)75(48-24-28-52-53(39-48)69(9,10)32-31-68(52,7)8)61-42-55-54(70(11,12)33-34-71(55,13)14)41-57(61)72(66)56-29-25-49(73(58-21-17-15-19-44(58)2)59-22-18-16-20-45(59)3)40-60(56)74(62)47-26-30-64-51(38-47)50-27-23-46(67(4,5)6)37-65(50)76-64/h15-30,35-42H,31-34H2,1-14H3/i1D3.

What are the key properties of 18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),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-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-bis(2-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),10,13,15,17(25),19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167392269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).