N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine

C90H90BN3S — CID 171579315

About N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine

N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine (PubChem CID 171579315) has the molecular formula C90H90BN3S and a molecular weight of 1259.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine
• PubChem CID: 171579315
• Molecular Formula: C90H90BN3S
• Molecular Weight: 1259.63 g/mol
• Exact Mass: 1258.71
• IUPAC Name: N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C1(c5ccccc5-4)C4CCC1CC4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)cc1N2c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C90H90BN3S/c1-55-46-79-82-80(47-55)94(77-31-23-20-27-67(77)57-48-61(86(5,6)7)50-62(49-57)87(8,9)10)78-52-65(92(63-38-36-58(37-39-63)85(2,3)4)76-30-22-19-26-66(76)56-24-16-15-17-25-56)41-43-75(78)91(82)84-83(70-53-73-74(54-81(70)95-84)89(13,14)45-44-88(73,11)12)93(79)64-40-42-69-68-28-18-21-29-71(68)90(72(69)51-64)59-32-33-60(90)35-34-59/h15-31,36-43,46-54,59-60H,32-35,44-45H2,1-14H3/i1D3
• InChIKey: OWTIZJWGQUBQSB-FIBGUPNXSA-N
• XLogP: 23.42
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.63
LogP ≤ 5	23.42
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 N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine?

The IUPAC name of N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine (CID 171579315) is N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C1(c5ccccc5-4)C4CCC1CC4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)cc1N2c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine?

The InChIKey is OWTIZJWGQUBQSB-FIBGUPNXSA-N. The full InChI is InChI=1S/C90H90BN3S/c1-55-46-79-82-80(47-55)94(77-31-23-20-27-67(77)57-48-61(86(5,6)7)50-62(49-57)87(8,9)10)78-52-65(92(63-38-36-58(37-39-63)85(2,3)4)76-30-22-19-26-66(76)56-24-16-15-17-25-56)41-43-75(78)91(82)84-83(70-53-73-74(54-81(70)95-84)89(13,14)45-44-88(73,11)12)93(79)64-40-42-69-68-28-18-21-29-71(68)90(72(69)51-64)59-32-33-60(90)35-34-59/h15-31,36-43,46-54,59-60H,32-35,44-45H2,1-14H3/i1D3.

What are the key properties of N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine?

N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine has a molecular weight of 1259.63 g/mol, XLogP of 23.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-21-[2-(3,5-ditert-butylphenyl)phenyl]-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-15-spiro[bicyclo[2.2.1]heptane-7,9'-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-decaen-24-amine is sourced from PubChem (CID 171579315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).