silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate

C37H30AgF3N6O3S — CID 139136566

IUPACsilver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[Ag+].c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1
InChIInChI=1S/C36H30N6.CHF3O3S.Ag/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42;2-1(3,4)8(5,6)7;/h1-24H,25-27H2;(H,5,6,7);/q;;+1/p-1
InChIKeyNYDBGAGPHFGEFW-UHFFFAOYSA-M
MW803.62 g/mol
LogP7.47
Rot. Bonds9

About silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate

silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate (PubChem CID 139136566) has the molecular formula C37H30AgF3N6O3S and a molecular weight of 803.62 g/mol. Its IUPAC name is silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate.

Molecular Properties

Compound Namesilver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate
PubChem CID139136566
Molecular FormulaC37H30AgF3N6O3S
Molecular Weight803.62 g/mol
Exact Mass802.11
IUPAC Namesilver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[Ag+].c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1
InChIInChI=1S/C36H30N6.CHF3O3S.Ag/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42;2-1(3,4)8(5,6)7;/h1-24H,25-27H2;(H,5,6,7);/q;;+1/p-1
InChIKeyNYDBGAGPHFGEFW-UHFFFAOYSA-M
XLogP7.47
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[Cu^I^4(trif)]^.^C6 H14
CID 139136565
Disilver;bis(1-[[2-[2-[di(pyrazol-1-yl)methyl]phenyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(trifluoromethanesulfonate)
CID 139146586
Disilver;bis(trifluoromethanesulfonate);1-[4-[1,2,2-tris(4-pyrazol-1-ylphenyl)ethenyl]phenyl]pyrazole
CID 168343808
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-(3-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 157218474
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane
CID 158415300
1,1',1''-((2,4,6-Triethylbenzene-1,3,5-triyl)tris(methylene))tris(1H-pyrazole)
CID 91461332
Tris(pyrazol-1-ylmethyl)benzene
CID 129691101
4-Phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 139179213
1,1',1''-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(methylene))tris(1H-pyrazole)
CID 15190541
1-[[4,6,10,12,16,18,22,24,25,26,27,28-Dodecamethyl-11,17,23-tris(pyrazol-1-ylmethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methyl]pyrazole
CID 101493447
1-[[2-[3,5-Bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole
CID 102146204

Frequently Asked Questions

What is the IUPAC name of silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate?
The IUPAC name of silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate (CID 139136566) is silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate.
What is the SMILES notation for silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate?
The canonical SMILES for silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[Ag+].c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1.
What is the InChIKey of silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate?
The InChIKey is NYDBGAGPHFGEFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30N6.CHF3O3S.Ag/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42;2-1(3,4)8(5,6)7;/h1-24H,25-27H2;(H,5,6,7);/q;;+1/p-1.
What are the key properties of silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate?
silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate has a molecular weight of 803.62 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for silver;1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole;trifluoromethanesulfonate is sourced from PubChem (CID 139136566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).