lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide

C129H128Br7F9LiN3O18Sn — CID 165054220

IUPAClithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COC(=O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.COC(=O)Cc1ccc(Br)cc1.COC(=O)Cc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1.COC(=O)Cc1ccc(C(C)=O)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Br)cc1.O=C(O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)Cc1ccc(Br)cc1.[Li+].[OH-]
InChIInChI=1S/C26H19BrF3NO2.C25H17BrF3NO2.C19H17BrO4.C11H12O3.C9H9BrO2.C8H6Br2O.C8H7BrO2.C7H6F3N.C4H7O.3C4H9.Li.H2O.Sn/c1-33-25(32)16-17-6-8-18(9-7-17)22-14-15-23(19-10-12-20(27)13-11-19)31(22)24-5-3-2-4-21(24)26(28,29)30;26-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(6-8-17)15-24(31)32)30(22)23-4-2-1-3-20(23)25(27,28)29;1-24-19(23)12-13-2-4-14(5-3-13)17(21)10-11-18(22)15-6-8-16(20)9-7-15;1-8(12)10-5-3-9(4-6-10)7-11(13)14-2;1-12-9(11)6-7-2-4-8(10)5-3-7;9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)5-8(10)11;8-7(9,10)5-3-1-2-4-6(5)11;1-3-5-4-2;3*1-3-4-2;;;/h2-15H,16H2,1H3;1-14H,15H2,(H,31,32);2-9H,10-12H2,1H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4H,5H2;1-4H,5H2,(H,10,11);1-4H,11H2;1,4H2,2H3;3*1,3-4H2,2H3;;1H2;/q;;;;;;;;;;;;+1;;/p-1
InChIKeyQDKVWOXXWDCUOZ-UHFFFAOYSA-M
MW2864.41 g/mol
LogP32.45
Rot. Bonds38

About lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide

lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide (PubChem CID 165054220) has the molecular formula C129H128Br7F9LiN3O18Sn and a molecular weight of 2864.41 g/mol. Its IUPAC name is lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide.

Molecular Properties

Compound Namelithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide
PubChem CID165054220
Molecular FormulaC129H128Br7F9LiN3O18Sn
Molecular Weight2864.41 g/mol
Exact Mass2857.25
IUPAC Namelithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.COC(=O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.COC(=O)Cc1ccc(Br)cc1.COC(=O)Cc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1.COC(=O)Cc1ccc(C(C)=O)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Br)cc1.O=C(O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)Cc1ccc(Br)cc1.[Li+].[OH-]
InChIInChI=1S/C26H19BrF3NO2.C25H17BrF3NO2.C19H17BrO4.C11H12O3.C9H9BrO2.C8H6Br2O.C8H7BrO2.C7H6F3N.C4H7O.3C4H9.Li.H2O.Sn/c1-33-25(32)16-17-6-8-18(9-7-17)22-14-15-23(19-10-12-20(27)13-11-19)31(22)24-5-3-2-4-21(24)26(28,29)30;26-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(6-8-17)15-24(31)32)30(22)23-4-2-1-3-20(23)25(27,28)29;1-24-19(23)12-13-2-4-14(5-3-13)17(21)10-11-18(22)15-6-8-16(20)9-7-15;1-8(12)10-5-3-9(4-6-10)7-11(13)14-2;1-12-9(11)6-7-2-4-8(10)5-3-7;9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)5-8(10)11;8-7(9,10)5-3-1-2-4-6(5)11;1-3-5-4-2;3*1-3-4-2;;;/h2-15H,16H2,1H3;1-14H,15H2,(H,31,32);2-9H,10-12H2,1H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4H,5H2;1-4H,5H2,(H,10,11);1-4H,11H2;1,4H2,2H3;3*1,3-4H2,2H3;;1H2;/q;;;;;;;;;;;;+1;;/p-1
InChIKeyQDKVWOXXWDCUOZ-UHFFFAOYSA-M
XLogP32.45
TPSA323.19 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002864.41
LogP ≤ 532.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]acetic acid;2-ethoxyprop-1-ene;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;2-(trifluoromethyl)aniline;hydroxide
CID 160014260
sodium;4-acetylbenzonitrile;2-bromo-1-(4-bromophenyl)ethanone;4-[4-(4-bromophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;1-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-4-(dimethylamino)butan-1-one;N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline;hydroxide
CID 165080056

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide?
The IUPAC name of lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide (CID 165054220) is lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide.
What is the SMILES notation for lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide?
The canonical SMILES for lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.COC(=O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.COC(=O)Cc1ccc(Br)cc1.COC(=O)Cc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1.COC(=O)Cc1ccc(C(C)=O)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Br)cc1.O=C(O)Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)Cc1ccc(Br)cc1.[Li+].[OH-].
What is the InChIKey of lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide?
The InChIKey is QDKVWOXXWDCUOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19BrF3NO2.C25H17BrF3NO2.C19H17BrO4.C11H12O3.C9H9BrO2.C8H6Br2O.C8H7BrO2.C7H6F3N.C4H7O.3C4H9.Li.H2O.Sn/c1-33-25(32)16-17-6-8-18(9-7-17)22-14-15-23(19-10-12-20(27)13-11-19)31(22)24-5-3-2-4-21(24)26(28,29)30;26-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(6-8-17)15-24(31)32)30(22)23-4-2-1-3-20(23)25(27,28)29;1-24-19(23)12-13-2-4-14(5-3-13)17(21)10-11-18(22)15-6-8-16(20)9-7-15;1-8(12)10-5-3-9(4-6-10)7-11(13)14-2;1-12-9(11)6-7-2-4-8(10)5-3-7;9-5-8(11)6-1-3-7(10)4-2-6;9-7-3-1-6(2-4-7)5-8(10)11;8-7(9,10)5-3-1-2-4-6(5)11;1-3-5-4-2;3*1-3-4-2;;;/h2-15H,16H2,1H3;1-14H,15H2,(H,31,32);2-9H,10-12H2,1H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4H,5H2;1-4H,5H2,(H,10,11);1-4H,11H2;1,4H2,2H3;3*1,3-4H2,2H3;;1H2;/q;;;;;;;;;;;;+1;;/p-1.
What are the key properties of lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide?
lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide has a molecular weight of 2864.41 g/mol, XLogP of 32.45, 38 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-1-(4-bromophenyl)ethanone;2-(4-bromophenyl)acetic acid;2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetic acid;methyl 2-(4-acetylphenyl)acetate;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-[4-(4-bromophenyl)-4-oxobutanoyl]phenyl]acetate;methyl 2-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]acetate;tributyl(1-ethoxyethenyl)stannane;2-(trifluoromethyl)aniline;hydroxide is sourced from PubChem (CID 165054220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).