lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride

C139H225B3Cl4F9LiN10O15S4 — CID 157269237

About lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride

lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride (PubChem CID 157269237) has the molecular formula C139H225B3Cl4F9LiN10O15S4 and a molecular weight of 2756.82 g/mol. Its IUPAC name is lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride
• PubChem CID: 157269237
• Molecular Formula: C139H225B3Cl4F9LiN10O15S4
• Molecular Weight: 2756.82 g/mol
• Exact Mass: 2753.51
• IUPAC Name: lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.CC(=O)c1cc(Cl)ccn1.CC(C)B1OC(C)(C)C(C)(C)O1.CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)s1.CCCCCCc1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)s1.CCCCCCc1csc(CCCCCC)c1.CCO.CCO.Cl.FC(F)(F)c1cc(-c2cc(Cl)ccn2)n[nH]1.O.O=C(CC(=O)C(F)(F)F)c1cc(Cl)ccn1.[CH2-]CCC.[H]/N=N/[H].[H][H].[Li+]
• InChI: InChI=1S/C25H32F3N3S.2C22H39BO2S.C16H28S.C9H19BO2.C9H5ClF3N3.C9H5ClF3NO2.C7H6ClNO.3C4H8O.C4H9.2C2H6O.ClH.Li.H2N2.H2O.H2/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2*1-7-9-11-13-15-18-17-19(16-14-12-10-8-2)26-20(18)23-24-21(3,4)22(5,6)25-23;1-3-5-7-9-11-15-13-16(17-14-15)12-10-8-6-4-2;1-7(2)10-11-8(3,4)9(5,6)12-10;10-5-1-2-14-6(3-5)7-4-8(16-15-7)9(11,12)13;10-5-1-2-14-6(3-5)7(15)4-8(16)9(11,12)13;1-5(10)7-4-6(8)2-3-9-7;3*1-2-4-5-3-1;1-3-4-2;2*1-2-3;;;1-2;;/h13-17H,3-12H2,1-2H3,(H,30,31);2*17H,7-16H2,1-6H3;13-14H,3-12H2,1-2H3;7H,1-6H3;1-4H,(H,15,16);1-3H,4H2;2-4H,1H3;3*1-4H2;1,3-4H2,2H3;2*3H,2H2,1H3;1H;;1-2H;1H2;1H/q;;;;;;;;;;;-1;;;;+1;;;/b;;;;;;;;;;;;;;;;2-1+
• InChIKey: ZYUGHSZEMOJUMK-MOIKPPNHSA-N
• XLogP: 38.50
• TPSA: 362.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 51
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2756.82
LogP ≤ 5	38.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride?

The IUPAC name of lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride (CID 157269237) is lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride.

What is the SMILES notation for lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride?

The canonical SMILES for lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride is C1CCOC1.C1CCOC1.C1CCOC1.CC(=O)c1cc(Cl)ccn1.CC(C)B1OC(C)(C)C(C)(C)O1.CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)s1.CCCCCCc1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)s1.CCCCCCc1cc(CCCCCC)c(B2OC(C)(C)C(C)(C)O2)s1.CCCCCCc1csc(CCCCCC)c1.CCO.CCO.Cl.FC(F)(F)c1cc(-c2cc(Cl)ccn2)n[nH]1.O.O=C(CC(=O)C(F)(F)F)c1cc(Cl)ccn1.[CH2-]CCC.[H]/N=N/[H].[H][H].[Li+].

What is the InChIKey of lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride?

The InChIKey is ZYUGHSZEMOJUMK-MOIKPPNHSA-N. The full InChI is InChI=1S/C25H32F3N3S.2C22H39BO2S.C16H28S.C9H19BO2.C9H5ClF3N3.C9H5ClF3NO2.C7H6ClNO.3C4H8O.C4H9.2C2H6O.ClH.Li.H2N2.H2O.H2/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2*1-7-9-11-13-15-18-17-19(16-14-12-10-8-2)26-20(18)23-24-21(3,4)22(5,6)25-23;1-3-5-7-9-11-15-13-16(17-14-15)12-10-8-6-4-2;1-7(2)10-11-8(3,4)9(5,6)12-10;10-5-1-2-14-6(3-5)7-4-8(16-15-7)9(11,12)13;10-5-1-2-14-6(3-5)7(15)4-8(16)9(11,12)13;1-5(10)7-4-6(8)2-3-9-7;3*1-2-4-5-3-1;1-3-4-2;2*1-2-3;;;1-2;;/h13-17H,3-12H2,1-2H3,(H,30,31);2*17H,7-16H2,1-6H3;13-14H,3-12H2,1-2H3;7H,1-6H3;1-4H,(H,15,16);1-3H,4H2;2-4H,1H3;3*1-4H2;1,3-4H2,2H3;2*3H,2H2,1H3;1H;;1-2H;1H2;1H/q;;;;;;;;;;;-1;;;;+1;;;/b;;;;;;;;;;;;;;;;2-1+;;.

What are the key properties of lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride?

lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride has a molecular weight of 2756.82 g/mol, XLogP of 38.50, 51 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane;1-(4-chloro-2-pyridinyl)ethanone;1-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1,3-dione;4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;diazene;2,4-dihexylthiophene;bis(2-(3,5-dihexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;ethanol;molecular hydrogen;oxolane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;hydrate;hydrochloride is sourced from PubChem (CID 157269237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).