dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen

C54H72BrF3Li2N6O6 — CID 158981834

IUPACdilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen
SMILESCCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(Br)c12.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.COC=O.[CH2-]CCC.[CH2-]CCC.[H][H].[Li+].[Li+]
InChIInChI=1S/C15H15FN2O.C11H10FNO.C10H9BrFN.C8H14N2O2.2C4H9.C2H4O2.2Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-2-7-5-6-13-9(12)4-3-8(11)10(7)13;1-3-11-8(12-4-2)10-6-5-9-7-10;2*1-3-4-2;1-4-2-3;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;3-6H,2H2,1H3;5-8H,3-4H2,1-2H3;2*1,3-4H2,2H3;2H,1H3;;;1H/q;;;;2*-1;;2*+1;
InChIKeyCIZJMZDQLUZCNM-UHFFFAOYSA-N
MW1051.99 g/mol
LogP7.59
Rot. Bonds14

About dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen

dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen (PubChem CID 158981834) has the molecular formula C54H72BrF3Li2N6O6 and a molecular weight of 1051.99 g/mol. Its IUPAC name is dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen.

Molecular Properties

Compound Namedilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen
PubChem CID158981834
Molecular FormulaC54H72BrF3Li2N6O6
Molecular Weight1051.99 g/mol
Exact Mass1050.50
IUPAC Namedilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen
SMILESCCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(Br)c12.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.COC=O.[CH2-]CCC.[CH2-]CCC.[H][H].[Li+].[Li+]
InChIInChI=1S/C15H15FN2O.C11H10FNO.C10H9BrFN.C8H14N2O2.2C4H9.C2H4O2.2Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-2-7-5-6-13-9(12)4-3-8(11)10(7)13;1-3-11-8(12-4-2)10-6-5-9-7-10;2*1-3-4-2;1-4-2-3;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;3-6H,2H2,1H3;5-8H,3-4H2,1-2H3;2*1,3-4H2,2H3;2H,1H3;;;1H/q;;;;2*-1;;2*+1;
InChIKeyCIZJMZDQLUZCNM-UHFFFAOYSA-N
XLogP7.59
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.99
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Lithium;7-bromo-3-(4-fluorophenyl)imidazo[1,5-a]pyridine;butane;1-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanone;1-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-3-yl]-2,2,2-trifluoro-1-[3-(4-fluorophenyl)imidazo[1,5-a]pyridin-7-yl]ethanol
CID 158024445
lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen
CID 159734084

Frequently Asked Questions

What is the IUPAC name of dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen?
The IUPAC name of dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen (CID 158981834) is dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen.
What is the SMILES notation for dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen?
The canonical SMILES for dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen is CCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(Br)c12.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.COC=O.[CH2-]CCC.[CH2-]CCC.[H][H].[Li+].[Li+].
What is the InChIKey of dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen?
The InChIKey is CIZJMZDQLUZCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O.C11H10FNO.C10H9BrFN.C8H14N2O2.2C4H9.C2H4O2.2Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-2-7-5-6-13-9(12)4-3-8(11)10(7)13;1-3-11-8(12-4-2)10-6-5-9-7-10;2*1-3-4-2;1-4-2-3;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;3-6H,2H2,1H3;5-8H,3-4H2,1-2H3;2*1,3-4H2,2H3;2H,1H3;;;1H/q;;;;2*-1;;2*+1;.
What are the key properties of dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen?
dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen has a molecular weight of 1051.99 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen is sourced from PubChem (CID 158981834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).