lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide

C67H63Br4Cl3K2LiN9O13 — CID 158536875

About lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide

lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide (PubChem CID 158536875) has the molecular formula C67H63Br4Cl3K2LiN9O13 and a molecular weight of 1713.40 g/mol. Its IUPAC name is lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide.

Molecular Properties

• Compound Name: lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide
• PubChem CID: 158536875
• Molecular Formula: C67H63Br4Cl3K2LiN9O13
• Molecular Weight: 1713.40 g/mol
• Exact Mass: 1706.98
• IUPAC Name: lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide
• SMILES: C.C.C.C.COC(=O)C(Br)c1cccc(Br)c1.COC(=O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(Br)c1.O=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(Br)c1.O=CO[O-].Oc1ccc(Cl)cc1-n1nc2ccccc2n1.[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C21H15BrClN3O3.C20H13BrClN3O3.C12H8ClN3O.C9H8Br2O2.CH2O3.4CH4.2K.Li.H2O.H/c1-28-21(27)20(13-5-4-6-14(22)11-13)29-19-10-9-15(23)12-18(19)26-24-16-7-2-3-8-17(16)25-26;21-13-5-3-4-12(10-13)19(20(26)27)28-18-9-8-14(22)11-17(18)25-23-15-6-1-2-7-16(15)24-25;13-8-5-6-12(17)11(7-8)16-14-9-3-1-2-4-10(9)15-16;1-13-9(12)8(11)6-3-2-4-7(10)5-6;2-1-4-3;;;;;;;;;/h2-12,20H,1H3;1-11,19H,(H,26,27);1-7,17H;2-5,8H,1H3;1,3H;4*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2
• InChIKey: WIJQLRIGUZVYAR-UHFFFAOYSA-L
• XLogP: 7.93
• TPSA: 300.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.40
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide?

The IUPAC name of lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide (CID 158536875) is lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide.

What is the SMILES notation for lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide?

The canonical SMILES for lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide is C.C.C.C.COC(=O)C(Br)c1cccc(Br)c1.COC(=O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(Br)c1.O=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(Br)c1.O=CO[O-].Oc1ccc(Cl)cc1-n1nc2ccccc2n1.[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide?

The InChIKey is WIJQLRIGUZVYAR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H15BrClN3O3.C20H13BrClN3O3.C12H8ClN3O.C9H8Br2O2.CH2O3.4CH4.2K.Li.H2O.H/c1-28-21(27)20(13-5-4-6-14(22)11-13)29-19-10-9-15(23)12-18(19)26-24-16-7-2-3-8-17(16)25-26;21-13-5-3-4-12(10-13)19(20(26)27)28-18-9-8-14(22)11-17(18)25-23-15-6-1-2-7-16(15)24-25;13-8-5-6-12(17)11(7-8)16-14-9-3-1-2-4-10(9)15-16;1-13-9(12)8(11)6-3-2-4-7(10)5-6;2-1-4-3;;;;;;;;;/h2-12,20H,1H3;1-11,19H,(H,26,27);1-7,17H;2-5,8H,1H3;1,3H;4*1H4;;;;1H2;/q;;;;;;;;;3*+1;;-1/p-2.

What are the key properties of lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide?

lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide has a molecular weight of 1713.40 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide is sourced from PubChem (CID 158536875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).