(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole

C59H42BF6IN6O2 — CID 161305098

IUPAC(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole
SMILESCn1nc(-c2ccccc2)c2cc(-c3c(F)cccc3F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.Fc1cccc(F)c1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N2.C19H12F2N2.C14H11IN2.C6H5BF2O2/c1-24-18-11-10-14(19-16(21)8-5-9-17(19)22)12-15(18)20(23-24)13-6-3-2-4-7-13;20-15-7-4-8-16(21)18(15)13-9-10-17-14(11-13)19(23-22-17)12-5-2-1-3-6-12;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-4-2-1-3-5(9)6(4)7(10)11/h2-12H,1H3;1-11H,(H,22,23);2-9H,1H3;1-3,10-11H
InChIKeyVIDIJHRHBOYWCE-UHFFFAOYSA-N
MW1118.73 g/mol
LogP13.85
Rot. Bonds6

About (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole

(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole (PubChem CID 161305098) has the molecular formula C59H42BF6IN6O2 and a molecular weight of 1118.73 g/mol. Its IUPAC name is (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole.

Molecular Properties

Compound Name(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole
PubChem CID161305098
Molecular FormulaC59H42BF6IN6O2
Molecular Weight1118.73 g/mol
Exact Mass1118.24
IUPAC Name(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole
SMILESCn1nc(-c2ccccc2)c2cc(-c3c(F)cccc3F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.Fc1cccc(F)c1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N2.C19H12F2N2.C14H11IN2.C6H5BF2O2/c1-24-18-11-10-14(19-16(21)8-5-9-17(19)22)12-15(18)20(23-24)13-6-3-2-4-7-13;20-15-7-4-8-16(21)18(15)13-9-10-17-14(11-13)19(23-22-17)12-5-2-1-3-6-12;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-4-2-1-3-5(9)6(4)7(10)11/h2-12H,1H3;1-11H,(H,22,23);2-9H,1H3;1-3,10-11H
InChIKeyVIDIJHRHBOYWCE-UHFFFAOYSA-N
XLogP13.85
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.73
LogP ≤ 513.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
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3-[4-(5-tert-butylindazol-1-yl)-2-methylbutan-2-yl]-1-[2-(4-fluoro-2H-indazol-3-yl)-2-methylpropyl]indazole
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1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole
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3,5-bis[(E)-2-phenylethenyl]-2H-indazole;3,5-diiodo-2H-indazole;3,5-diiodo-1-methylindazole;1H-indazol-5-amine;5-iodo-1H-indazole;methane;1-methyl-3,5-bis[(E)-2-phenylethenyl]indazole;[(E)-2-phenylethenyl]boronic acid
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3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole
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(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;2-[[5-(2,6-difluorophenyl)-3-phenylindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(5-iodo-3-phenylindazol-1-yl)methoxy]ethyl-trimethylsilane
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5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid
CID 159939115

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole?
The IUPAC name of (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole (CID 161305098) is (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole.
What is the SMILES notation for (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole?
The canonical SMILES for (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole is Cn1nc(-c2ccccc2)c2cc(-c3c(F)cccc3F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.Fc1cccc(F)c1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole?
The InChIKey is VIDIJHRHBOYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2.C19H12F2N2.C14H11IN2.C6H5BF2O2/c1-24-18-11-10-14(19-16(21)8-5-9-17(19)22)12-15(18)20(23-24)13-6-3-2-4-7-13;20-15-7-4-8-16(21)18(15)13-9-10-17-14(11-13)19(23-22-17)12-5-2-1-3-6-12;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-4-2-1-3-5(9)6(4)7(10)11/h2-12H,1H3;1-11H,(H,22,23);2-9H,1H3;1-3,10-11H.
What are the key properties of (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole?
(2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole has a molecular weight of 1118.73 g/mol, XLogP of 13.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)boronic acid;5-(2,6-difluorophenyl)-1-methyl-3-phenylindazole;5-(2,6-difluorophenyl)-3-phenyl-1H-indazole;5-iodo-1-methyl-3-phenylindazole is sourced from PubChem (CID 161305098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).