3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate

C46H51F9N10O4Pt2S — CID 139131684

IUPAC3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
SMILESCC(C)(C)c1cc(C(C)(C)C)[n-]n1.CCCCCC.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)n[n-]1.O.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Pt+2]
InChIInChI=1S/2C14H8F3N4.C11H19N2.C6H14.CHF3O3S.H2O.2Pt/c2*15-14(16,17)13-8-12(20-21-13)11-6-3-5-10(19-11)9-4-1-2-7-18-9;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-3-5-6-4-2;2-1(3,4)8(5,6)7;;;/h2*1-8H;7H,1-6H3;3-6H2,1-2H3;(H,5,6,7);1H2;;/q3*-1;;;;2*+2/p-1
InChIKeyLTBGBPZBVNWHBW-UHFFFAOYSA-M
MW1401.18 g/mol
LogP10.81
Rot. Bonds7

About 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate

3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate (PubChem CID 139131684) has the molecular formula C46H51F9N10O4Pt2S and a molecular weight of 1401.18 g/mol. Its IUPAC name is 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound Name3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
PubChem CID139131684
Molecular FormulaC46H51F9N10O4Pt2S
Molecular Weight1401.18 g/mol
Exact Mass1400.30
IUPAC Name3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
SMILESCC(C)(C)c1cc(C(C)(C)C)[n-]n1.CCCCCC.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)n[n-]1.O.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Pt+2]
InChIInChI=1S/2C14H8F3N4.C11H19N2.C6H14.CHF3O3S.H2O.2Pt/c2*15-14(16,17)13-8-12(20-21-13)11-6-3-5-10(19-11)9-4-1-2-7-18-9;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-3-5-6-4-2;2-1(3,4)8(5,6)7;;;/h2*1-8H;7H,1-6H3;3-6H2,1-2H3;(H,5,6,7);1H2;;/q3*-1;;;;2*+2/p-1
InChIKeyLTBGBPZBVNWHBW-UHFFFAOYSA-M
XLogP10.81
TPSA221.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001401.18
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate?
The IUPAC name of 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate (CID 139131684) is 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate.
What is the SMILES notation for 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate?
The canonical SMILES for 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate is CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CCCCCC.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3ccccn3)n2)n[n-]1.O.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Pt+2].
What is the InChIKey of 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate?
The InChIKey is LTBGBPZBVNWHBW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H8F3N4.C11H19N2.C6H14.CHF3O3S.H2O.2Pt/c2*15-14(16,17)13-8-12(20-21-13)11-6-3-5-10(19-11)9-4-1-2-7-18-9;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-3-5-6-4-2;2-1(3,4)8(5,6)7;;;/h2*1-8H;7H,1-6H3;3-6H2,1-2H3;(H,5,6,7);1H2;;/q3*-1;;;;2*+2/p-1.
What are the key properties of 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate?
3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate has a molecular weight of 1401.18 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 139131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).