N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine

C82H92BN3OS — CID 167385513

About N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine (PubChem CID 167385513) has the molecular formula C82H92BN3OS and a molecular weight of 1178.54 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine
• PubChem CID: 167385513
• Molecular Formula: C82H92BN3OS
• Molecular Weight: 1178.54 g/mol
• Exact Mass: 1177.71
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine
• SMILES: CC1(C)CCC(C)(C)C2CC3=C(C=C21)B1c2sc4cc5c(cc4c2N(c2cccc4oc6ccccc6c24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C82H92BN3OS/c1-75(2,3)49-26-30-51(31-27-49)84(52-32-28-50(29-33-52)76(4,5)6)54-43-66-72-67(44-54)86(64-23-21-25-69-71(64)55-22-19-20-24-68(55)87-69)73-56-45-59-62(82(17,18)41-38-79(59,11)12)48-70(56)88-74(73)83(72)63-46-60-61(81(15,16)40-39-80(60,13)14)47-65(63)85(66)53-34-35-57-58(42-53)78(9,10)37-36-77(57,7)8/h19-35,42-46,48,61H,36-41,47H2,1-18H3
• InChIKey: HVKODAPNCGEXOU-UHFFFAOYSA-N
• XLogP: 22.69
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.54
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine (CID 167385513) is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine is CC1(C)CCC(C)(C)C2CC3=C(C=C21)B1c2sc4cc5c(cc4c2N(c2cccc4oc6ccccc6c24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine?

The InChIKey is HVKODAPNCGEXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H92BN3OS/c1-75(2,3)49-26-30-51(31-27-49)84(52-32-28-50(29-33-52)76(4,5)6)54-43-66-72-67(44-54)86(64-23-21-25-69-71(64)55-22-19-20-24-68(55)87-69)73-56-45-59-62(82(17,18)41-38-79(59,11)12)48-70(56)88-74(73)83(72)63-46-60-61(81(15,16)40-39-80(60,13)14)47-65(63)85(66)53-34-35-57-58(42-53)78(9,10)37-36-77(57,7)8/h19-35,42-46,48,61H,36-41,47H2,1-18H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine?

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine has a molecular weight of 1178.54 g/mol, XLogP of 22.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-1-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13(32),14,16,19(31),20,22(27),28-nonaen-15-amine is sourced from PubChem (CID 167385513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).