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

C85H113ClF7N6O4Y7-7 — CID 158597419

IUPACcarbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methoxyisoquinoline;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.COc1nccc2cc(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.C10H8FNO.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-13-10-9-3-2-8(11)6-7(9)4-5-12-10;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+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIVFDDEJWMAIFGU-VFRRYEPFSA-N
MW2073.66 g/mol
LogP25.92
Rot. Bonds5

About carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methoxyisoquinoline;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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) (PubChem CID 158597419) has the molecular formula C85H113ClF7N6O4Y7-7 and a molecular weight of 2073.66 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-methoxyisoquinoline;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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)
PubChem CID158597419
Molecular FormulaC85H113ClF7N6O4Y7-7
Molecular Weight2073.66 g/mol
Exact Mass2072.18
IUPAC Namecarbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methoxyisoquinoline;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.COc1nccc2cc(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.C10H8FNO.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-13-10-9-3-2-8(11)6-7(9)4-5-12-10;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+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIVFDDEJWMAIFGU-VFRRYEPFSA-N
XLogP25.92
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002073.66
LogP ≤ 525.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) with MolForge

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Related Compounds

1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
CID 162242207
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;methane;heptakis(yttrium)
CID 157317789
1-chloro-7-fluoroisoquinoline;N-(dimethoxymethyl)-1-(3-fluorophenyl)methanimine;3-fluorobenzaldehyde;7-fluoroisoquinoline;7-fluoro-2H-isoquinolin-1-one;7-fluoro-2-oxidoisoquinolin-2-ium;methane
CID 157667172
1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
CID 158815735
1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
CID 159055031
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
1-chloro-7-fluoroisoquinoline;N-(dimethoxymethyl)-1-(3-fluorophenyl)methanimine;3-fluorobenzaldehyde;7-fluoroisoquinoline;7-fluoro-2H-isoquinolin-1-one;7-fluoro-2-oxidoisoquinolin-2-ium
CID 160130357
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;bis(1,7-difluoro-4,6-dimethoxyisoquinoline);7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
CID 160764154
1-chloro-5-fluoro-6-methoxyisoquinoline;1,5-difluoro-6-methoxyisoquinoline;5-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoic acid
CID 161637569

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-methoxyisoquinoline;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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) (CID 158597419) is carbanide;1-chloro-6-fluoroisoquinoline;ethane;4-fluorobenzaldehyde;6-fluoroisoquinoline;6-fluoro-2H-isoquinolin-1-one;6-fluoro-1-methoxyisoquinoline;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-methoxyisoquinoline;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-methoxyisoquinoline;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.COc1nccc2cc(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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium)?
The InChIKey is IVFDDEJWMAIFGU-VFRRYEPFSA-N. The full InChI is InChI=1S/C11H14FN.C10H8FNO.C9H5ClFN.2C9H6FNO.C9H6FN.C7H5FO.7C2H6.7CH3.7Y/c1-9(2)7-13-8-10-3-5-11(12)6-4-10;1-13-10-9-3-2-8(11)6-7(9)4-5-12-10;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-methoxyisoquinoline;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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) has a molecular weight of 2073.66 g/mol, XLogP of 25.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyisoquinoline;6-fluoro-2-oxidoisoquinolin-2-ium;1-(4-fluorophenyl)-N-(2-methylpropyl)methanimine;heptakis(yttrium) is sourced from PubChem (CID 158597419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).