[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate

C94H115B4Br5Cl2F5I3N14O14 — CID 158354020

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
SMILESBrc1ccc2[nH]ncc2c1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1C.C=C(C)c1c2cc(Br)ccc2nn1C.CC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.Cn1cc2cc(Br)ccc2n1.Cn1nc2ccc(Br)cc2c1I.Fc1cnc(Cl)nc1Cl.NN.O.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C17H23BN2O2.C12H24B2O4.C11H11BrN2.C10H8F3IO4.C9H17BO2.C8H6BrIN2.C8H7BrN2.C7H4BrFO.C7H5BrN2.C4HCl2FN2.CH3I.H4N2.H2O/c1-11(2)15-13-10-12(8-9-14(13)19-20(15)7)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2)11-9-6-8(12)4-5-10(9)13-14(11)3;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-12-8(10)6-4-5(9)2-3-7(6)11-12;1-11-5-6-4-7(9)2-3-8(6)10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;5-3-2(7)1-8-4(6)9-3;2*1-2;/h8-10H,1H2,2-7H3;1-8H3;4-6H,1H2,2-3H3;2-6H,1H3;1H2,2-6H3;2-4H,1H3;2-5H,1H3;1-4H;1-4H,(H,9,10);1H;1H3;1-2H2;1H2
InChIKeyGBCZGLWBSKORSE-UHFFFAOYSA-N
MW2654.41 g/mol
LogP24.55
Rot. Bonds9

About [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate

[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate (PubChem CID 158354020) has the molecular formula C94H115B4Br5Cl2F5I3N14O14 and a molecular weight of 2654.41 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
PubChem CID158354020
Molecular FormulaC94H115B4Br5Cl2F5I3N14O14
Molecular Weight2654.41 g/mol
Exact Mass2648.14
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
SMILESBrc1ccc2[nH]ncc2c1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1C.C=C(C)c1c2cc(Br)ccc2nn1C.CC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.Cn1cc2cc(Br)ccc2n1.Cn1nc2ccc(Br)cc2c1I.Fc1cnc(Cl)nc1Cl.NN.O.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C17H23BN2O2.C12H24B2O4.C11H11BrN2.C10H8F3IO4.C9H17BO2.C8H6BrIN2.C8H7BrN2.C7H4BrFO.C7H5BrN2.C4HCl2FN2.CH3I.H4N2.H2O/c1-11(2)15-13-10-12(8-9-14(13)19-20(15)7)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2)11-9-6-8(12)4-5-10(9)13-14(11)3;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-12-8(10)6-4-5(9)2-3-7(6)11-12;1-11-5-6-4-7(9)2-3-8(6)10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;5-3-2(7)1-8-4(6)9-3;2*1-2;/h8-10H,1H2,2-7H3;1-8H3;4-6H,1H2,2-3H3;2-6H,1H3;1H2,2-6H3;2-4H,1H3;2-5H,1H3;1-4H;1-4H,(H,9,10);1H;1H3;1-2H2;1H2
InChIKeyGBCZGLWBSKORSE-UHFFFAOYSA-N
XLogP24.55
TPSA352.79 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.41
LogP ≤ 524.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate with MolForge

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Related Compounds

[acetyloxy(phenyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;5-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;hydrazine;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate
CID 158710521
potassium;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-3-iodo-2H-indazole;5-bromo-7-fluoro-3-iodo-2-methylindazole;5-bromo-7-fluoro-2-methylidene-3-prop-1-en-2-ylindazol-2-ium;5-bromo-7-fluoro-2-methyl-3-prop-1-en-2-ylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine;methane;molecular iodine;oxolane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide
CID 157557748
potassium;5-bromo-1H-indazole;5-bromo-3-iodo-2H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylidene-3-prop-1-en-2-ylindazol-2-ium;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;5-(2-chloropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine;methane;molecular iodine;oxolane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide
CID 161092102

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate (CID 158354020) is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate is Brc1ccc2[nH]ncc2c1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2nn1C.C=C(C)c1c2cc(Br)ccc2nn1C.CC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.Cn1cc2cc(Br)ccc2n1.Cn1nc2ccc(Br)cc2c1I.Fc1cnc(Cl)nc1Cl.NN.O.O=Cc1cc(Br)ccc1F.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate?
The InChIKey is GBCZGLWBSKORSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2.C12H24B2O4.C11H11BrN2.C10H8F3IO4.C9H17BO2.C8H6BrIN2.C8H7BrN2.C7H4BrFO.C7H5BrN2.C4HCl2FN2.CH3I.H4N2.H2O/c1-11(2)15-13-10-12(8-9-14(13)19-20(15)7)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2)11-9-6-8(12)4-5-10(9)13-14(11)3;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-12-8(10)6-4-5(9)2-3-7(6)11-12;1-11-5-6-4-7(9)2-3-8(6)10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;5-3-2(7)1-8-4(6)9-3;2*1-2;/h8-10H,1H2,2-7H3;1-8H3;4-6H,1H2,2-3H3;2-6H,1H3;1H2,2-6H3;2-4H,1H3;2-5H,1H3;1-4H;1-4H,(H,9,10);1H;1H3;1-2H2;1H2.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate?
[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate has a molecular weight of 2654.41 g/mol, XLogP of 24.55, 9 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-3-iodo-2-methylindazole;5-bromo-2-methylindazole;5-bromo-2-methyl-3-prop-1-en-2-ylindazole;2,4-dichloro-5-fluoropyrimidine;hydrazine;iodomethane;2-methyl-3-prop-1-en-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrate is sourced from PubChem (CID 158354020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).