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

C122H99Br6F12N10NaO8 — CID 165080056

About 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

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 (PubChem CID 165080056) has the molecular formula C122H99Br6F12N10NaO8 and a molecular weight of 2563.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165080056
• Molecular Formula: C122H99Br6F12N10NaO8
• Molecular Weight: 2563.59 g/mol
• Exact Mass: 2556.25
• IUPAC Name: 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
• SMILES: CC(=O)c1ccc(C#N)cc1.CN(C)CCCC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.CN(C)CCN.N#Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Br)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.[Na+].[OH-]
• InChI: InChI=1S/C29H26BrF3N2O.C24H14BrF3N2.C24H15BrF3NO2.C17H12BrNO2.C9H7NO.C8H6Br2O.C7H6F3N.C4H12N2.Na.H2O/c1-34(2)19-5-8-28(36)22-11-9-20(10-12-22)25-17-18-26(21-13-15-23(30)16-14-21)35(25)27-7-4-3-6-24(27)29(31,32)33;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-29)6-8-17)30(22)23-4-2-1-3-20(23)24(26,27)28;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13;1-7(11)9-4-2-8(6-10)3-5-9;9-5-8(11)6-1-3-7(10)4-2-6;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)4-3-5;;/h3-4,6-7,9-18H,5,8,19H2,1-2H3;1-14H;1-14H,(H,30,31);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: UYVABWOUHZEOSH-UHFFFAOYSA-M
• XLogP: 30.45
• TPSA: 297.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.59
LogP ≤ 5	30.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)c1ccc(C#N)cc1.CN(C)CCCC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.CN(C)CCN.N#Cc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Br)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Br)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.[Na+].[OH-].

What is the InChIKey of 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?

The InChIKey is UYVABWOUHZEOSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26BrF3N2O.C24H14BrF3N2.C24H15BrF3NO2.C17H12BrNO2.C9H7NO.C8H6Br2O.C7H6F3N.C4H12N2.Na.H2O/c1-34(2)19-5-8-28(36)22-11-9-20(10-12-22)25-17-18-26(21-13-15-23(30)16-14-21)35(25)27-7-4-3-6-24(27)29(31,32)33;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-29)6-8-17)30(22)23-4-2-1-3-20(23)24(26,27)28;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13;1-7(11)9-4-2-8(6-10)3-5-9;9-5-8(11)6-1-3-7(10)4-2-6;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)4-3-5;;/h3-4,6-7,9-18H,5,8,19H2,1-2H3;1-14H;1-14H,(H,30,31);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of 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?

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 has a molecular weight of 2563.59 g/mol, XLogP of 30.45, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165080056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).