lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane

C26H31AlCl6LiN5O4S — CID 160823653

IUPAClithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane
SMILESC/S(Cc1cnc(Cl)cc1Cl)=N\C#N.C1CCOC1.CCOC(=O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Cl.[AlH3].[H-].[Li+]
InChIInChI=1S/C8H7Cl2N3S.C8H7Cl2NO2.C6H5Cl2NO.C4H8O.Al.Li.4H/c1-14(13-5-11)4-6-3-12-8(10)2-7(6)9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-5-1-6(8)9-2-4(5)3-10;1-2-4-5-3-1;;;;;;/h2-3H,4H2,1H3;3-4H,2H2,1H3;1-2,10H,3H2;1-4H2;;;;;;/q;;;;;+1;;;;-1
InChIKeyFLLRHJQTLFFFQU-UHFFFAOYSA-N
MW756.27 g/mol
LogP3.98
Rot. Bonds5

About lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane

lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane (PubChem CID 160823653) has the molecular formula C26H31AlCl6LiN5O4S and a molecular weight of 756.27 g/mol. Its IUPAC name is lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane.

Molecular Properties

Compound Namelithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane
PubChem CID160823653
Molecular FormulaC26H31AlCl6LiN5O4S
Molecular Weight756.27 g/mol
Exact Mass753.02
IUPAC Namelithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane
SMILESC/S(Cc1cnc(Cl)cc1Cl)=N\C#N.C1CCOC1.CCOC(=O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Cl.[AlH3].[H-].[Li+]
InChIInChI=1S/C8H7Cl2N3S.C8H7Cl2NO2.C6H5Cl2NO.C4H8O.Al.Li.4H/c1-14(13-5-11)4-6-3-12-8(10)2-7(6)9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-5-1-6(8)9-2-4(5)3-10;1-2-4-5-3-1;;;;;;/h2-3H,4H2,1H3;3-4H,2H2,1H3;1-2,10H,3H2;1-4H2;;;;;;/q;;;;;+1;;;;-1
InChIKeyFLLRHJQTLFFFQU-UHFFFAOYSA-N
XLogP3.98
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane with MolForge

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Related Compounds

[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
2,4-dichloro-5-[(Z)-1-ethoxybut-1-enyl]pyridine
CID 144735710
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 118313623
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane?
The IUPAC name of lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane (CID 160823653) is lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane.
What is the SMILES notation for lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane?
The canonical SMILES for lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane is C/S(Cc1cnc(Cl)cc1Cl)=N\C#N.C1CCOC1.CCOC(=O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Cl.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane?
The InChIKey is FLLRHJQTLFFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3S.C8H7Cl2NO2.C6H5Cl2NO.C4H8O.Al.Li.4H/c1-14(13-5-11)4-6-3-12-8(10)2-7(6)9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-5-1-6(8)9-2-4(5)3-10;1-2-4-5-3-1;;;;;;/h2-3H,4H2,1H3;3-4H,2H2,1H3;1-2,10H,3H2;1-4H2;;;;;;/q;;;;;+1;;;;-1.
What are the key properties of lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane?
lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane has a molecular weight of 756.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane is sourced from PubChem (CID 160823653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).