24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C73H77BN2S — CID 171579252

About 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 171579252) has the molecular formula C73H77BN2S and a molecular weight of 1028.33 g/mol. Its IUPAC name is 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 171579252
• Molecular Formula: C73H77BN2S
• Molecular Weight: 1028.33 g/mol
• Exact Mass: 1027.61
• IUPAC Name: 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(-c4c(C)cc(C(C)(C)C)cc4C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C73H77BN2S/c1-41-28-62-66-63(29-41)76(51-21-18-46(19-22-51)65-42(2)30-48(31-43(65)3)70(7,8)9)67-55-39-58-59(72(12,13)27-26-71(58,10)11)40-64(55)77-68(67)74(66)60-25-20-47(69(4,5)6)37-61(60)75(62)52-23-24-54-53-16-14-15-17-56(53)73(57(54)38-52)49-33-44-32-45(35-49)36-50(73)34-44/h14-25,28-31,37-40,44-45,49-50H,26-27,32-36H2,1-13H3/i1D3
• InChIKey: IRJLCAUGWAQUDB-FIBGUPNXSA-N
• XLogP: 18.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.33
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 171579252) is 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(-c4c(C)cc(C(C)(C)C)cc4C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is IRJLCAUGWAQUDB-FIBGUPNXSA-N. The full InChI is InChI=1S/C73H77BN2S/c1-41-28-62-66-63(29-41)76(51-21-18-46(19-22-51)65-42(2)30-48(31-43(65)3)70(7,8)9)67-55-39-58-59(72(12,13)27-26-71(58,10)11)40-64(55)77-68(67)74(66)60-25-20-47(69(4,5)6)37-61(60)75(62)52-23-24-54-53-16-14-15-17-56(53)73(57(54)38-52)49-33-44-32-45(35-49)36-50(73)34-44/h14-25,28-31,37-40,44-45,49-50H,26-27,32-36H2,1-13H3/i1D3.

What are the key properties of 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 1028.33 g/mol, XLogP of 18.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-15-[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-7,7,10,10-tetramethyl-21-spiro[adamantane-2,9'-fluorene]-2'-yl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 171579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).