ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride

C92H119ClF12N11O8P2S4+ — CID 158764335

About ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride

ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride (PubChem CID 158764335) has the molecular formula C92H119ClF12N11O8P2S4+ and a molecular weight of 1962.69 g/mol. Its IUPAC name is ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride
• PubChem CID: 158764335
• Molecular Formula: C92H119ClF12N11O8P2S4+
• Molecular Weight: 1962.69 g/mol
• Exact Mass: 1960.72
• IUPAC Name: ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride
• SMILES: C.C1CCOC1.C1CCOC1.CC(=O)c1cc(C)ccn1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1ccc(C(O)Cc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1ccc(OC)s1.CCO.Cc1ccnc(-c2cc(C(F)(F)F)[nH]n2)c1.Cc1ccnc(C(=O)CC(=O)C(F)(F)F)c1.Cl.[3H][P+](P)=S
• InChI: InChI=1S/C21H24F3N3OS.C21H22F3N3S.C11H18OS.C10H8F3N3.C10H8F3NO2.C8H9NO.2C4H8O.C2H6O.CH4.ClH.H2P2S/c1-2-3-4-5-6-15-7-8-19(29-15)18(28)12-14-9-10-25-16(11-14)17-13-20(27-26-17)21(22,23)24;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-3-4-5-6-7-10-8-9-11(12-2)13-10;1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;1-6-2-3-14-7(4-6)8(15)5-9(16)10(11,12)13;1-6-3-4-9-8(5-6)7(2)10;2*1-2-4-5-3-1;1-2-3;;;1-2-3/h7-11,13,18,28H,2-6,12H2,1H3,(H,26,27);7-14H,2-6H2,1H3,(H,26,27);8-9H,3-7H2,1-2H3;2-5H,1H3,(H,15,16);2-4H,5H2,1H3;3-5H,1-2H3;2*1-4H2;3H,2H2,1H3;1H4;1H;1H2/p+1/b;8-7+;;;;;;;;;;/i/hT
• InChIKey: OXZBMPDVESEVPU-JQCBIMAYSA-O
• XLogP: 26.73
• TPSA: 269.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.69
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride?

The IUPAC name of ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride (CID 158764335) is ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride.

What is the SMILES notation for ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride?

The canonical SMILES for ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride is C.C1CCOC1.C1CCOC1.CC(=O)c1cc(C)ccn1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1ccc(C(O)Cc2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1ccc(OC)s1.CCO.Cc1ccnc(-c2cc(C(F)(F)F)[nH]n2)c1.Cc1ccnc(C(=O)CC(=O)C(F)(F)F)c1.Cl.[3H][P+](P)=S.

What is the InChIKey of ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride?

The InChIKey is OXZBMPDVESEVPU-JQCBIMAYSA-O. The full InChI is InChI=1S/C21H24F3N3OS.C21H22F3N3S.C11H18OS.C10H8F3N3.C10H8F3NO2.C8H9NO.2C4H8O.C2H6O.CH4.ClH.H2P2S/c1-2-3-4-5-6-15-7-8-19(29-15)18(28)12-14-9-10-25-16(11-14)17-13-20(27-26-17)21(22,23)24;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-3-4-5-6-7-10-8-9-11(12-2)13-10;1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;1-6-2-3-14-7(4-6)8(15)5-9(16)10(11,12)13;1-6-3-4-9-8(5-6)7(2)10;2*1-2-4-5-3-1;1-2-3;;;1-2-3/h7-11,13,18,28H,2-6,12H2,1H3,(H,26,27);7-14H,2-6H2,1H3,(H,26,27);8-9H,3-7H2,1-2H3;2-5H,1H3,(H,15,16);2-4H,5H2,1H3;3-5H,1-2H3;2*1-4H2;3H,2H2,1H3;1H4;1H;1H2/p+1/b;8-7+;;;;;;;;;;/i/hT.

What are the key properties of ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride?

ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride has a molecular weight of 1962.69 g/mol, XLogP of 26.73, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;2-hexyl-5-methoxythiophene;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;1-(5-hexylthiophen-2-yl)-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]ethanol;methane;1-(4-methyl-2-pyridinyl)ethanone;4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;oxolane;phosphanyl-sulfanylidene-tritiophosphanium;4,4,4-trifluoro-1-(4-methyl-2-pyridinyl)butane-1,3-dione;hydrochloride is sourced from PubChem (CID 158764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).