2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate

C127H189BF3N9O15S — CID 157230837

IUPAC2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
SMILESC.C.C.C.C.C.C.C.CCC(CC)Oc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12.CCC(CC)Oc1cccc2ccc(=O)[nH]c12.CCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12.CCC(O)CC.CCN(CC)c1ccc(-c2ccc3cccc(OC(CO)CO)c3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=c1ccc2cccc(O)c2[nH]1
InChIInChI=1S/C24H30N2O.C22H26N2O3.C16H26BNO2.C15H16F3NO4S.C14H17NO2.C14H23N.C9H7NO2.C5H12O.8CH4/c1-5-21(6-2)27-23-11-9-10-19-14-17-22(25-24(19)23)18-12-15-20(16-13-18)26(7-3)8-4;1-3-24(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)23-20)27-19(14-25)15-26;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18;1-3-11(4-2)17-12-7-5-6-10-8-9-13(16)15-14(10)12;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-7-3-1-2-6-4-5-8(12)10-9(6)7;1-3-5(6)4-2;;;;;;;;/h9-17,21H,5-8H2,1-4H3;5-13,19,25-26H,3-4,14-15H2,1-2H3;9-12H,7-8H2,1-6H3;5-9,11H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3,(H,15,16);8-9H,1-7H3;1-5,11H,(H,10,12);5-6H,3-4H2,1-2H3;8*1H4
InChIKeyAUBRYCJQAHSCLY-UHFFFAOYSA-N
MW2181.83 g/mol
LogP31.23
Rot. Bonds32

About 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate

2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 157230837) has the molecular formula C127H189BF3N9O15S and a molecular weight of 2181.83 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
PubChem CID157230837
Molecular FormulaC127H189BF3N9O15S
Molecular Weight2181.83 g/mol
Exact Mass2180.41
IUPAC Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
SMILESC.C.C.C.C.C.C.C.CCC(CC)Oc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12.CCC(CC)Oc1cccc2ccc(=O)[nH]c12.CCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12.CCC(O)CC.CCN(CC)c1ccc(-c2ccc3cccc(OC(CO)CO)c3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=c1ccc2cccc(O)c2[nH]1
InChIInChI=1S/C24H30N2O.C22H26N2O3.C16H26BNO2.C15H16F3NO4S.C14H17NO2.C14H23N.C9H7NO2.C5H12O.8CH4/c1-5-21(6-2)27-23-11-9-10-19-14-17-22(25-24(19)23)18-12-15-20(16-13-18)26(7-3)8-4;1-3-24(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)23-20)27-19(14-25)15-26;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18;1-3-11(4-2)17-12-7-5-6-10-8-9-13(16)15-14(10)12;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-7-3-1-2-6-4-5-8(12)10-9(6)7;1-3-5(6)4-2;;;;;;;;/h9-17,21H,5-8H2,1-4H3;5-13,19,25-26H,3-4,14-15H2,1-2H3;9-12H,7-8H2,1-6H3;5-9,11H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3,(H,15,16);8-9H,1-7H3;1-5,11H,(H,10,12);5-6H,3-4H2,1-2H3;8*1H4
InChIKeyAUBRYCJQAHSCLY-UHFFFAOYSA-N
XLogP31.23
TPSA306.67 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.83
LogP ≤ 531.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate (CID 157230837) is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate is C.C.C.C.C.C.C.C.CCC(CC)Oc1cccc2ccc(-c3ccc(N(CC)CC)cc3)nc12.CCC(CC)Oc1cccc2ccc(=O)[nH]c12.CCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12.CCC(O)CC.CCN(CC)c1ccc(-c2ccc3cccc(OC(CO)CO)c3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=c1ccc2cccc(O)c2[nH]1.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is AUBRYCJQAHSCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C22H26N2O3.C16H26BNO2.C15H16F3NO4S.C14H17NO2.C14H23N.C9H7NO2.C5H12O.8CH4/c1-5-21(6-2)27-23-11-9-10-19-14-17-22(25-24(19)23)18-12-15-20(16-13-18)26(7-3)8-4;1-3-24(4-2)18-11-8-16(9-12-18)20-13-10-17-6-5-7-21(22(17)23-20)27-19(14-25)15-26;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18;1-3-11(4-2)17-12-7-5-6-10-8-9-13(16)15-14(10)12;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-7-3-1-2-6-4-5-8(12)10-9(6)7;1-3-5(6)4-2;;;;;;;;/h9-17,21H,5-8H2,1-4H3;5-13,19,25-26H,3-4,14-15H2,1-2H3;9-12H,7-8H2,1-6H3;5-9,11H,3-4H2,1-2H3;5-9,11H,3-4H2,1-2H3,(H,15,16);8-9H,1-7H3;1-5,11H,(H,10,12);5-6H,3-4H2,1-2H3;8*1H4.
What are the key properties of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 2181.83 g/mol, XLogP of 31.23, 32 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxypropane-1,3-diol;N,N-diethyl-4-(8-pentan-3-yloxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;8-hydroxy-1H-quinolin-2-one;methane;pentan-3-ol;8-pentan-3-yloxy-1H-quinolin-2-one;(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 157230837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).