(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol

C81H86BF6N13O12 — CID 167712910

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol (PubChem CID 167712910) has the molecular formula C81H86BF6N13O12 and a molecular weight of 1558.46 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol.

Molecular Properties

• Compound Name: (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
• PubChem CID: 167712910
• Molecular Formula: C81H86BF6N13O12
• Molecular Weight: 1558.46 g/mol
• Exact Mass: 1557.65
• IUPAC Name: (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
• SMILES: C/N=C/c1ccccc1O.CC(=O)/C=C(/C)O.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CNc1cccc2cccnc12.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.Oc1cccc2cccnc12.c1cnn([B-](n2cccn2)(n2cccn2)[n+]2ccc[nH]2)c1
• InChI: InChI=1S/C15H12O2.C12H13BN8.C11H20O2.C10H10N2.C9H7NO.C8H9NO.C6H5NO2.C5H2F6O2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-10(2,3)8(12)7-9(13)11(4,5)6;1-11-9-6-2-4-8-5-3-7-12-10(8)9;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7/h1-11,16H;1-12,14H;7,12H,1-6H3;2-7,11H,1H3;1-6,11H;2-6,10H,1H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3/b14-11-;;8-7-;;;9-6+;;2-1-;4-3-
• InChIKey: ZBWGBYZAYDPLFM-MLUGXDDBSA-N
• XLogP: 15.98
• TPSA: 363.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.46
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol?

The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol (CID 167712910) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol.

What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol?

The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol is C/N=C/c1ccccc1O.CC(=O)/C=C(/C)O.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CNc1cccc2cccnc12.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.Oc1cccc2cccnc12.c1cnn([B-](n2cccn2)(n2cccn2)[n+]2ccc[nH]2)c1.

What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol?

The InChIKey is ZBWGBYZAYDPLFM-MLUGXDDBSA-N. The full InChI is InChI=1S/C15H12O2.C12H13BN8.C11H20O2.C10H10N2.C9H7NO.C8H9NO.C6H5NO2.C5H2F6O2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-10(2,3)8(12)7-9(13)11(4,5)6;1-11-9-6-2-4-8-5-3-7-12-10(8)9;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7/h1-11,16H;1-12,14H;7,12H,1-6H3;2-7,11H,1H3;1-6,11H;2-6,10H,1H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3/b14-11-;;8-7-;;;9-6+;;2-1-;4-3-.

What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol?

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol has a molecular weight of 1558.46 g/mol, XLogP of 15.98, 13 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol is sourced from PubChem (CID 167712910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).