3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole

C54H40BBr2ClF9N9O2 — CID 161019117

IUPAC3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole
SMILESBrc1[nH]nc2ccccc12.FC(F)(F)c1ccc(CCl)cn1.FC(F)(F)c1ccc(Cn2nc(-c3ccccc3)c3ccccc32)cn1.FC(F)(F)c1ccc(Cn2nc(Br)c3ccccc32)cn1.OB(O)c1ccccc1
InChIInChI=1S/C20H14F3N3.C14H9BrF3N3.C7H5BrN2.C7H5ClF3N.C6H7BO2/c21-20(22,23)18-11-10-14(12-24-18)13-26-17-9-5-4-8-16(17)19(25-26)15-6-2-1-3-7-15;15-13-10-3-1-2-4-11(10)21(20-13)8-9-5-6-12(19-7-9)14(16,17)18;8-7-5-3-1-2-4-6(5)9-10-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-12H,13H2;1-7H,8H2;1-4H,(H,9,10);1-2,4H,3H2;1-5,8-9H
InChIKeyTYCXGTVJWZHSII-UHFFFAOYSA-N
MW1224.03 g/mol
LogP13.96
Rot. Bonds7

About 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole

3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole (PubChem CID 161019117) has the molecular formula C54H40BBr2ClF9N9O2 and a molecular weight of 1224.03 g/mol. Its IUPAC name is 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole.

Molecular Properties

Compound Name3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole
PubChem CID161019117
Molecular FormulaC54H40BBr2ClF9N9O2
Molecular Weight1224.03 g/mol
Exact Mass1221.13
IUPAC Name3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole
SMILESBrc1[nH]nc2ccccc12.FC(F)(F)c1ccc(CCl)cn1.FC(F)(F)c1ccc(Cn2nc(-c3ccccc3)c3ccccc32)cn1.FC(F)(F)c1ccc(Cn2nc(Br)c3ccccc32)cn1.OB(O)c1ccccc1
InChIInChI=1S/C20H14F3N3.C14H9BrF3N3.C7H5BrN2.C7H5ClF3N.C6H7BO2/c21-20(22,23)18-11-10-14(12-24-18)13-26-17-9-5-4-8-16(17)19(25-26)15-6-2-1-3-7-15;15-13-10-3-1-2-4-11(10)21(20-13)8-9-5-6-12(19-7-9)14(16,17)18;8-7-5-3-1-2-4-6(5)9-10-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-12H,13H2;1-7H,8H2;1-4H,(H,9,10);1-2,4H,3H2;1-5,8-9H
InChIKeyTYCXGTVJWZHSII-UHFFFAOYSA-N
XLogP13.96
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.03
LogP ≤ 513.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole with MolForge

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Related Compounds

4-bromo-3-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 157825809
3-bromo-4-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 158090129
1-(bromomethyl)-4-fluorobenzene;4-chloro-1-[(4-fluorophenyl)methyl]pyrazolo[4,5-c]pyridine;4-chloro-2-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]pyridine;4-chloro-1H-pyrazolo[4,5-c]pyridine
CID 160764368
1,5-dimethyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-4-yl-1H-indazole;pyridin-4-ylboronic acid
CID 162245378

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole?
The IUPAC name of 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole (CID 161019117) is 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole.
What is the SMILES notation for 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole?
The canonical SMILES for 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole is Brc1[nH]nc2ccccc12.FC(F)(F)c1ccc(CCl)cn1.FC(F)(F)c1ccc(Cn2nc(-c3ccccc3)c3ccccc32)cn1.FC(F)(F)c1ccc(Cn2nc(Br)c3ccccc32)cn1.OB(O)c1ccccc1.
What is the InChIKey of 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole?
The InChIKey is TYCXGTVJWZHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3.C14H9BrF3N3.C7H5BrN2.C7H5ClF3N.C6H7BO2/c21-20(22,23)18-11-10-14(12-24-18)13-26-17-9-5-4-8-16(17)19(25-26)15-6-2-1-3-7-15;15-13-10-3-1-2-4-11(10)21(20-13)8-9-5-6-12(19-7-9)14(16,17)18;8-7-5-3-1-2-4-6(5)9-10-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-12H,13H2;1-7H,8H2;1-4H,(H,9,10);1-2,4H,3H2;1-5,8-9H.
What are the key properties of 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole?
3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole has a molecular weight of 1224.03 g/mol, XLogP of 13.96, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-indazole;3-bromo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole;5-(chloromethyl)-2-(trifluoromethyl)pyridine;phenylboronic acid;3-phenyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indazole is sourced from PubChem (CID 161019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).