bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C30H19F7InN6+3 — CID 159112351

IUPACbis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[In+3]
InChIInChI=1S/2C11H7F2N.C8H5F3N4.In/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*1-7H;1-4H,(H,13,14,15);/q;;;+3
InChIKeyKEQSBTVHKSDKSB-UHFFFAOYSA-N
MW711.33 g/mol
LogP7.56
Rot. Bonds3

About bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 159112351) has the molecular formula C30H19F7InN6+3 and a molecular weight of 711.33 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Namebis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID159112351
Molecular FormulaC30H19F7InN6+3
Molecular Weight711.33 g/mol
Exact Mass711.06
IUPAC Namebis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[In+3]
InChIInChI=1S/2C11H7F2N.C8H5F3N4.In/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*1-7H;1-4H,(H,13,14,15);/q;;;+3
InChIKeyKEQSBTVHKSDKSB-UHFFFAOYSA-N
XLogP7.56
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.33
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)pyridine;ruthenium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
CID 161496314
2-(2,4-difluorophenyl)pyridine;trichloroiridium
CID 174879451
4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine
CID 153425434
2-(4-chloro-2-fluorophenyl)pyridine
CID 57200729
2-fluoro-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 167843343
4-(2,4-difluorophenyl)-2-pyridin-2-ylpyridine
CID 102085632
N-[(2,4-difluorophenyl)methyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168769
2-(2,4-difluorophenyl)-6-(pyridin-2-ylmethyl)pyridine
CID 158927077
4-(2,4-difluorophenyl)-2-phenylpyrimidine
CID 172796128
1-[(2,5-difluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazolo[5,4-b]pyridine
CID 134498648
2-(trifluoromethyl)-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidine
CID 153425457
N-(5-fluoro-2-pyridin-2-ylphenyl)pyridin-2-amine
CID 177414245

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 159112351) is bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is FC(F)(F)c1nc(-c2ccccn2)n[nH]1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[In+3].
What is the InChIKey of bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KEQSBTVHKSDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7F2N.C8H5F3N4.In/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*1-7H;1-4H,(H,13,14,15);/q;;;+3.
What are the key properties of bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 711.33 g/mol, XLogP of 7.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 159112351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).