lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate

C74H92AlLiN4O25 — CID 157400484

About lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate

lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate (PubChem CID 157400484) has the molecular formula C74H92AlLiN4O25 and a molecular weight of 1471.48 g/mol. Its IUPAC name is lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate
• PubChem CID: 157400484
• Molecular Formula: C74H92AlLiN4O25
• Molecular Weight: 1471.48 g/mol
• Exact Mass: 1470.60
• IUPAC Name: lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate
• SMILES: CC(=O)c1cc(-c2ccc(C3OCCO3)cc2)n[nH]1.CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1ccc(C2OCCO2)cc1.CC(=O)c1ccc(C=O)cc1.CC(=O)c1ccc(CO)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(C2OCCO2)cc1.CCOC(=O)C(C)=O.O.OCCO.[AlH3].[H-].[H]/N=N/[H].[H][H].[Li+]
• InChI: InChI=1S/C15H16O6.C14H14N2O3.C11H12O3.C9H8O3.C9H10O2.C9H8O2.C5H8O3.C2H6O2.Al.Li.H2N2.H2O.H2.4H/c1-2-19-14(18)13(17)9-12(16)10-3-5-11(6-4-10)15-20-7-8-21-15;1-9(17)12-8-13(16-15-12)10-2-4-11(5-3-10)14-18-6-7-19-14;1-8(12)9-2-4-10(5-3-9)11-13-6-7-14-11;1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-7(11)9-4-2-8(6-10)3-5-9;1-3-8-5(7)4(2)6;3-1-2-4;;;1-2;;;;;;/h3-6,15H,2,7-9H2,1H3;2-5,8,14H,6-7H2,1H3,(H,15,16);2-5,11H,6-7H2,1H3;2-5H,1H3,(H,11,12);2-5,10H,6H2,1H3;2-6H,1H3;3H2,1-2H3;3-4H,1-2H2;;;1-2H;1H2;1H;;;;/q;;;;;;;;;+1;;;;;;;-1/b;;;;;;;;;;2-1+
• InChIKey: GSSFTKFDCPQOJW-KSFDDDIKSA-N
• XLogP: 5.43
• TPSA: 467.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1471.48
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate?

The IUPAC name of lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate (CID 157400484) is lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate.

What is the SMILES notation for lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate?

The canonical SMILES for lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate is CC(=O)c1cc(-c2ccc(C3OCCO3)cc2)n[nH]1.CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1ccc(C2OCCO2)cc1.CC(=O)c1ccc(C=O)cc1.CC(=O)c1ccc(CO)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(C2OCCO2)cc1.CCOC(=O)C(C)=O.O.OCCO.[AlH3].[H-].[H]/N=N/[H].[H][H].[Li+].

What is the InChIKey of lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate?

The InChIKey is GSSFTKFDCPQOJW-KSFDDDIKSA-N. The full InChI is InChI=1S/C15H16O6.C14H14N2O3.C11H12O3.C9H8O3.C9H10O2.C9H8O2.C5H8O3.C2H6O2.Al.Li.H2N2.H2O.H2.4H/c1-2-19-14(18)13(17)9-12(16)10-3-5-11(6-4-10)15-20-7-8-21-15;1-9(17)12-8-13(16-15-12)10-2-4-11(5-3-10)14-18-6-7-19-14;1-8(12)9-2-4-10(5-3-9)11-13-6-7-14-11;1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-7(11)9-4-2-8(6-10)3-5-9;1-3-8-5(7)4(2)6;3-1-2-4;;;1-2;;;;;;/h3-6,15H,2,7-9H2,1H3;2-5,8,14H,6-7H2,1H3,(H,15,16);2-5,11H,6-7H2,1H3;2-5H,1H3,(H,11,12);2-5,10H,6H2,1H3;2-6H,1H3;3H2,1-2H3;3-4H,1-2H2;;;1-2H;1H2;1H;;;;/q;;;;;;;;;+1;;;;;;;-1/b;;;;;;;;;;2-1+;;;;;;.

What are the key properties of lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate?

lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate has a molecular weight of 1471.48 g/mol, XLogP of 5.43, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-acetylbenzaldehyde;4-acetylbenzoic acid;alumane;diazene;1-[4-(1,3-dioxolan-2-yl)phenyl]ethanone;1-[3-[4-(1,3-dioxolan-2-yl)phenyl]-1H-pyrazol-5-yl]ethanone;ethane-1,2-diol;ethyl 4-[4-(1,3-dioxolan-2-yl)phenyl]-2,4-dioxobutanoate;ethyl 2-oxopropanoate;hydride;1-[4-(hydroxymethyl)phenyl]ethanone;molecular hydrogen;hydrate is sourced from PubChem (CID 157400484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).