5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid

C64H55BF9IN6O2 — CID 160867201

IUPAC5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cn1nc(-c2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.FC(F)(F)c1ccccc1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1ccccc1C(F)(F)F.[H][H]
InChIInChI=1S/C21H15F3N2.C20H13F3N2.C14H11IN2.C7H6BF3O2.2CH4.H2/c1-26-19-12-11-15(16-9-5-6-10-18(16)21(22,23)24)13-17(19)20(25-26)14-7-3-2-4-8-14;21-20(22,23)17-9-5-4-8-15(17)14-10-11-18-16(12-14)19(25-24-18)13-6-2-1-3-7-13;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;9-7(10,11)5-3-1-2-4-6(5)8(12)13;;;/h2-13H,1H3;1-12H,(H,24,25);2-9H,1H3;1-4,12-13H;2*1H4;1H
InChIKeySLGSRRQNZYLNIG-UHFFFAOYSA-N
MW1248.88 g/mol
LogP17.59
Rot. Bonds6

About 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid

5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 160867201) has the molecular formula C64H55BF9IN6O2 and a molecular weight of 1248.88 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID160867201
Molecular FormulaC64H55BF9IN6O2
Molecular Weight1248.88 g/mol
Exact Mass1248.34
IUPAC Name5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cn1nc(-c2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.FC(F)(F)c1ccccc1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1ccccc1C(F)(F)F.[H][H]
InChIInChI=1S/C21H15F3N2.C20H13F3N2.C14H11IN2.C7H6BF3O2.2CH4.H2/c1-26-19-12-11-15(16-9-5-6-10-18(16)21(22,23)24)13-17(19)20(25-26)14-7-3-2-4-8-14;21-20(22,23)17-9-5-4-8-15(17)14-10-11-18-16(12-14)19(25-24-18)13-6-2-1-3-7-13;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;9-7(10,11)5-3-1-2-4-6(5)8(12)13;;;/h2-13H,1H3;1-12H,(H,24,25);2-9H,1H3;1-4,12-13H;2*1H4;1H
InChIKeySLGSRRQNZYLNIG-UHFFFAOYSA-N
XLogP17.59
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.88
LogP ≤ 517.59
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

methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 157582572
3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole
CID 159936627
methane;1-methyl-3-[3-(trifluoromethyl)phenyl]indazol-5-amine;3-[3-(trifluoromethyl)phenyl]-1H-indazol-5-amine
CID 161303190
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
CID 158206354
(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
CID 159822888
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
1,3-dimethylindazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-2H-indazole;3,7-dimethyl-2H-indazole
CID 161261602
(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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid (CID 160867201) is 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid is C.C.Cn1nc(-c2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.FC(F)(F)c1ccccc1-c1ccc2[nH]nc(-c3ccccc3)c2c1.OB(O)c1ccccc1C(F)(F)F.[H][H].
What is the InChIKey of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is SLGSRRQNZYLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2.C20H13F3N2.C14H11IN2.C7H6BF3O2.2CH4.H2/c1-26-19-12-11-15(16-9-5-6-10-18(16)21(22,23)24)13-17(19)20(25-26)14-7-3-2-4-8-14;21-20(22,23)17-9-5-4-8-15(17)14-10-11-18-16(12-14)19(25-24-18)13-6-2-1-3-7-13;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;9-7(10,11)5-3-1-2-4-6(5)8(12)13;;;/h2-13H,1H3;1-12H,(H,24,25);2-9H,1H3;1-4,12-13H;2*1H4;1H.
What are the key properties of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid?
5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1248.88 g/mol, XLogP of 17.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-[2-(trifluoromethyl)phenyl]indazole;molecular hydrogen;3-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 160867201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).