5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate

C149H133F6N23O13Ru3S9+4 — CID 157293996

IUPAC5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate
SMILESC[CH-]C.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(C)cc(S2=C(CCCCCC)C=CC2)cc1-c1cc(C(F)(F)F)n[n-]1.[CH2-][n+]1cc(OCC(CC)CCCC)ccc1-c1cc(C(F)(F)F)n[n-]1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+4].[Ru+4].[Ru+4]
InChIInChI=1S/3C34H26N4O4S.C21H25F3N3S.C18H23F3N3O.C3H7.5CNS.3Ru/c3*1-37-31(18-24(22-42-40)19-32(37)30-21-28(41-23-39)15-17-36-30)29-20-25(14-16-35-29)33-12-13-34(43-33)38(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-4-5-6-7-9-16-10-8-11-28(16)17-12-15(2)27(3)19(13-17)18-14-20(26-25-18)21(22,23)24;1-4-6-7-13(5-2)12-25-14-8-9-16(24(3)11-14)15-10-17(23-22-15)18(19,20)21;1-3-2;5*2-1-3;;;/h3*2-21,23,40H,1,22H2;8,10,12-14H,3-7,9,11H2,1-2H3;8-11,13H,3-7,12H2,1-2H3;3H,1-2H3;;;;;;;;/q;;;8*-1;3*+4
InChIKeyFIESDAIYURQJEO-UHFFFAOYSA-N
MW3159.65 g/mol
LogP36.45
Rot. Bonds45

About 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate

5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate (PubChem CID 157293996) has the molecular formula C149H133F6N23O13Ru3S9+4 and a molecular weight of 3159.65 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate.

Molecular Properties

Compound Name5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate
PubChem CID157293996
Molecular FormulaC149H133F6N23O13Ru3S9+4
Molecular Weight3159.65 g/mol
Exact Mass3159.50
IUPAC Name5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate
SMILESC[CH-]C.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(C)cc(S2=C(CCCCCC)C=CC2)cc1-c1cc(C(F)(F)F)n[n-]1.[CH2-][n+]1cc(OCC(CC)CCCC)ccc1-c1cc(C(F)(F)F)n[n-]1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+4].[Ru+4].[Ru+4]
InChIInChI=1S/3C34H26N4O4S.C21H25F3N3S.C18H23F3N3O.C3H7.5CNS.3Ru/c3*1-37-31(18-24(22-42-40)19-32(37)30-21-28(41-23-39)15-17-36-30)29-20-25(14-16-35-29)33-12-13-34(43-33)38(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-4-5-6-7-9-16-10-8-11-28(16)17-12-15(2)27(3)19(13-17)18-14-20(26-25-18)21(22,23)24;1-4-6-7-13(5-2)12-25-14-8-9-16(24(3)11-14)15-10-17(23-22-15)18(19,20)21;1-3-2;5*2-1-3;;;/h3*2-21,23,40H,1,22H2;8,10,12-14H,3-7,9,11H2,1-2H3;8-11,13H,3-7,12H2,1-2H3;3H,1-2H3;;;;;;;;/q;;;8*-1;3*+4
InChIKeyFIESDAIYURQJEO-UHFFFAOYSA-N
XLogP36.45
TPSA448.45 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds45
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003159.65
LogP ≤ 536.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate?
The IUPAC name of 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate (CID 157293996) is 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate.
What is the SMILES notation for 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate?
The canonical SMILES for 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate is C[CH-]C.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(C)cc(S2=C(CCCCCC)C=CC2)cc1-c1cc(C(F)(F)F)n[n-]1.[CH2-][n+]1cc(OCC(CC)CCCC)ccc1-c1cc(C(F)(F)F)n[n-]1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+4].[Ru+4].[Ru+4].
What is the InChIKey of 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate?
The InChIKey is FIESDAIYURQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H26N4O4S.C21H25F3N3S.C18H23F3N3O.C3H7.5CNS.3Ru/c3*1-37-31(18-24(22-42-40)19-32(37)30-21-28(41-23-39)15-17-36-30)29-20-25(14-16-35-29)33-12-13-34(43-33)38(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-4-5-6-7-9-16-10-8-11-28(16)17-12-15(2)27(3)19(13-17)18-14-20(26-25-18)21(22,23)24;1-4-6-7-13(5-2)12-25-14-8-9-16(24(3)11-14)15-10-17(23-22-15)18(19,20)21;1-3-2;5*2-1-3;;;/h3*2-21,23,40H,1,22H2;8,10,12-14H,3-7,9,11H2,1-2H3;8-11,13H,3-7,12H2,1-2H3;3H,1-2H3;;;;;;;;/q;;;8*-1;3*+4.
What are the key properties of 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate?
5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate has a molecular weight of 3159.65 g/mol, XLogP of 36.45, 45 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)-1-methanidyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;4-(5-hexyl-2H-thiophen-1-yl)-1-methanidyl-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium;tris([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);propane;tris(ruthenium(4+));pentaisothiocyanate is sourced from PubChem (CID 157293996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).