1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene

C49H44N4O — CID 156667377

About 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene

1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene (PubChem CID 156667377) has the molecular formula C49H44N4O and a molecular weight of 707.94 g/mol. Its IUPAC name is 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene
• PubChem CID: 156667377
• Molecular Formula: C49H44N4O
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.37
• IUPAC Name: 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene
• SMILES: [2H]C([2H])([2H])c1ccc2c3c1c1ccc(Oc4ccc5c(c4)-n4ncc(-c6ccccc6)c4C(C)(C)C5(C)C)cc1c1nc4c(n13)C(C)(Cc1ccccc1-4)C2(C)C
• InChI: InChI=1S/C49H44N4O/c1-28-18-22-38-42-40(28)34-21-19-31(24-35(34)45-51-41-33-17-13-12-16-30(33)26-49(8,47(38,4)5)44(41)52(42)45)54-32-20-23-37-39(25-32)53-43(48(6,7)46(37,2)3)36(27-50-53)29-14-10-9-11-15-29/h9-25,27H,26H2,1-8H3/i1D3
• InChIKey: AFXKFLXFLOQDDT-FIBGUPNXSA-N
• XLogP: 11.93
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene?

The IUPAC name of 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene (CID 156667377) is 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene.

What is the SMILES notation for 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene?

The canonical SMILES for 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene is [2H]C([2H])([2H])c1ccc2c3c1c1ccc(Oc4ccc5c(c4)-n4ncc(-c6ccccc6)c4C(C)(C)C5(C)C)cc1c1nc4c(n13)C(C)(Cc1ccccc1-4)C2(C)C.

What is the InChIKey of 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene?

The InChIKey is AFXKFLXFLOQDDT-FIBGUPNXSA-N. The full InChI is InChI=1S/C49H44N4O/c1-28-18-22-38-42-40(28)34-21-19-31(24-35(34)45-51-41-33-17-13-12-16-30(33)26-49(8,47(38,4)5)44(41)52(42)45)54-32-20-23-37-39(25-32)53-43(48(6,7)46(37,2)3)36(27-50-53)29-14-10-9-11-15-29/h9-25,27H,26H2,1-8H3/i1D3.

What are the key properties of 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene?

1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene has a molecular weight of 707.94 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene is sourced from PubChem (CID 156667377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).