lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate

C73H63BrCl6F6LiN9O11 — CID 165092653

IUPAClithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate
SMILESCCOC(=O)Cn1c2cc(Br)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CN(C)c1c(Cl)ccc2c(=O)c3cc(Cl)c(Nc4c(F)cccc4F)cc3n(CC(=O)O)c12.Nc1c(F)cccc1F.O.[Li+].[OH-]
InChIInChI=1S/C25H21Cl2F2N3O3.C23H17Cl2F2N3O3.C19H17BrCl2N2O3.C6H5F2N.Li.2H2O/c1-4-35-21(33)12-32-20-11-19(30-22-17(28)6-5-7-18(22)29)16(27)10-14(20)25(34)13-8-9-15(26)24(23(13)32)31(2)3;1-29(2)22-13(24)7-6-11-21(22)30(10-19(31)32)18-9-17(14(25)8-12(18)23(11)33)28-20-15(26)4-3-5-16(20)27;1-4-27-16(25)9-24-15-8-12(20)14(22)7-11(15)19(26)10-5-6-13(21)18(17(10)24)23(2)3;7-4-2-1-3-5(8)6(4)9;;;/h5-11,30H,4,12H2,1-3H3;3-9,28H,10H2,1-2H3,(H,31,32);5-8H,4,9H2,1-3H3;1-3H,9H2;;2*1H2/q;;;;+1;;/p-1
InChIKeyDOYLGMZCBLEVJF-UHFFFAOYSA-M
MW1655.91 g/mol
LogP14.15
Rot. Bonds15

About lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate

lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate (PubChem CID 165092653) has the molecular formula C73H63BrCl6F6LiN9O11 and a molecular weight of 1655.91 g/mol. Its IUPAC name is lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate
PubChem CID165092653
Molecular FormulaC73H63BrCl6F6LiN9O11
Molecular Weight1655.91 g/mol
Exact Mass1651.20
IUPAC Namelithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate
SMILESCCOC(=O)Cn1c2cc(Br)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CN(C)c1c(Cl)ccc2c(=O)c3cc(Cl)c(Nc4c(F)cccc4F)cc3n(CC(=O)O)c12.Nc1c(F)cccc1F.O.[Li+].[OH-]
InChIInChI=1S/C25H21Cl2F2N3O3.C23H17Cl2F2N3O3.C19H17BrCl2N2O3.C6H5F2N.Li.2H2O/c1-4-35-21(33)12-32-20-11-19(30-22-17(28)6-5-7-18(22)29)16(27)10-14(20)25(34)13-8-9-15(26)24(23(13)32)31(2)3;1-29(2)22-13(24)7-6-11-21(22)30(10-19(31)32)18-9-17(14(25)8-12(18)23(11)33)28-20-15(26)4-3-5-16(20)27;1-4-27-16(25)9-24-15-8-12(20)14(22)7-11(15)19(26)10-5-6-13(21)18(17(10)24)23(2)3;7-4-2-1-3-5(8)6(4)9;;;/h5-11,30H,4,12H2,1-3H3;3-9,28H,10H2,1-2H3,(H,31,32);5-8H,4,9H2,1-3H3;1-3H,9H2;;2*1H2/q;;;;+1;;/p-1
InChIKeyDOYLGMZCBLEVJF-UHFFFAOYSA-M
XLogP14.15
TPSA277.20 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001655.91
LogP ≤ 514.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate with MolForge

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Related Compounds

ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate
CID 155723739
ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen
CID 155723738
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
CID 164822559
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyridin-2-ylacridin-10-yl]acetate
CID 155297735
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetic acid
CID 155297661
2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155300811
2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
CID 164822564
2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
CID 155297629
2-[4-(dimethylamino)-3,6-dimethyl-9-oxoacridin-10-yl]acetic acid
CID 138657985
2-(5,6-dichloro-2,3-dimethyl-9-oxoacridin-10-yl)acetic acid
CID 138658409

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate?
The IUPAC name of lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate (CID 165092653) is lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate.
What is the SMILES notation for lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate?
The canonical SMILES for lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate is CCOC(=O)Cn1c2cc(Br)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)c(Cl)cc2c(=O)c2ccc(Cl)c(N(C)C)c21.CN(C)c1c(Cl)ccc2c(=O)c3cc(Cl)c(Nc4c(F)cccc4F)cc3n(CC(=O)O)c12.Nc1c(F)cccc1F.O.[Li+].[OH-].
What is the InChIKey of lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate?
The InChIKey is DOYLGMZCBLEVJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21Cl2F2N3O3.C23H17Cl2F2N3O3.C19H17BrCl2N2O3.C6H5F2N.Li.2H2O/c1-4-35-21(33)12-32-20-11-19(30-22-17(28)6-5-7-18(22)29)16(27)10-14(20)25(34)13-8-9-15(26)24(23(13)32)31(2)3;1-29(2)22-13(24)7-6-11-21(22)30(10-19(31)32)18-9-17(14(25)8-12(18)23(11)33)28-20-15(26)4-3-5-16(20)27;1-4-27-16(25)9-24-15-8-12(20)14(22)7-11(15)19(26)10-5-6-13(21)18(17(10)24)23(2)3;7-4-2-1-3-5(8)6(4)9;;;/h5-11,30H,4,12H2,1-3H3;3-9,28H,10H2,1-2H3,(H,31,32);5-8H,4,9H2,1-3H3;1-3H,9H2;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate?
lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate has a molecular weight of 1655.91 g/mol, XLogP of 14.15, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate is sourced from PubChem (CID 165092653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).