carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)

C85H113ClF7N6O3Y7-7 — CID 159484086

IUPACcarbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C/N=C/c1ccc(F)cc1.Cc1nccc2cc(F)ccc12.Fc1ccc2c(Cl)nccc2c1.Fc1ccc2cnccc2c1.O=Cc1ccc(F)cc1.O=c1[nH]ccc2cc(F)ccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[O-][n+]1ccc2cc(F)ccc2c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H14FN.C10H8FN.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-7-10-3-2-9(11)6-8(10)4-5-12-7;10-9-8-2-1-7(11)5-6(8)3-4-12-9;10-9-2-1-8-6-11(12)4-3-7(8)5-9;10-7-1-2-8-6(5-7)3-4-11-9(8)12;10-9-2-1-8-6-11-4-3-7(8)5-9;8-7-3-1-6(5-9)2-4-7;7*1-2;;;;;;;;;;;;;;/h3-6,8-9H,7H2,1-2H3;2-6H,1H3;1-5H;1-6H;1-5H,(H,11,12);1-6H;1-5H;7*1-2H3;7*1H3;;;;;;;/q;;;;;;;;;;;;;;7*-1;;;;;;;/b13-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLLKXQGXOUJTVLH-VFRRYEPFSA-N
MW2057.66 g/mol
LogP26.22
Rot. Bonds4

About carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)

carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) (PubChem CID 159484086) has the molecular formula C85H113ClF7N6O3Y7-7 and a molecular weight of 2057.66 g/mol. Its IUPAC name is carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium).

Molecular Properties

Compound Namecarbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)
PubChem CID159484086
Molecular FormulaC85H113ClF7N6O3Y7-7
Molecular Weight2057.66 g/mol
Exact Mass2056.19
IUPAC Namecarbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C/N=C/c1ccc(F)cc1.Cc1nccc2cc(F)ccc12.Fc1ccc2c(Cl)nccc2c1.Fc1ccc2cnccc2c1.O=Cc1ccc(F)cc1.O=c1[nH]ccc2cc(F)ccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[O-][n+]1ccc2cc(F)ccc2c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H14FN.C10H8FN.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-7-10-3-2-9(11)6-8(10)4-5-12-7;10-9-8-2-1-7(11)5-6(8)3-4-12-9;10-9-2-1-8-6-11(12)4-3-7(8)5-9;10-7-1-2-8-6(5-7)3-4-11-9(8)12;10-9-2-1-8-6-11-4-3-7(8)5-9;8-7-3-1-6(5-9)2-4-7;7*1-2;;;;;;;;;;;;;;/h3-6,8-9H,7H2,1-2H3;2-6H,1H3;1-5H;1-6H;1-5H,(H,11,12);1-6H;1-5H;7*1-2H3;7*1H3;;;;;;;/q;;;;;;;;;;;;;;7*-1;;;;;;;/b13-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLLKXQGXOUJTVLH-VFRRYEPFSA-N
XLogP26.22
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002057.66
LogP ≤ 526.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)?
The IUPAC name of carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) (CID 159484086) is carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium).
What is the SMILES notation for carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)?
The canonical SMILES for carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) is CC.CC.CC.CC.CC.CC.CC.CC(C)C/N=C/c1ccc(F)cc1.Cc1nccc2cc(F)ccc12.Fc1ccc2c(Cl)nccc2c1.Fc1ccc2cnccc2c1.O=Cc1ccc(F)cc1.O=c1[nH]ccc2cc(F)ccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[O-][n+]1ccc2cc(F)ccc2c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)?
The InChIKey is LLKXQGXOUJTVLH-VFRRYEPFSA-N. The full InChI is InChI=1S/C11H14FN.C10H8FN.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-7-10-3-2-9(11)6-8(10)4-5-12-7;10-9-8-2-1-7(11)5-6(8)3-4-12-9;10-9-2-1-8-6-11(12)4-3-7(8)5-9;10-7-1-2-8-6(5-7)3-4-11-9(8)12;10-9-2-1-8-6-11-4-3-7(8)5-9;8-7-3-1-6(5-9)2-4-7;7*1-2;;;;;;;;;;;;;;/h3-6,8-9H,7H2,1-2H3;2-6H,1H3;1-5H;1-6H;1-5H,(H,11,12);1-6H;1-5H;7*1-2H3;7*1H3;;;;;;;/q;;;;;;;;;;;;;;7*-1;;;;;;;/b13-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)?
carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) has a molecular weight of 2057.66 g/mol, XLogP of 26.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methylisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) is sourced from PubChem (CID 159484086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).