tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)

C30H33F9N12O9PPuS4-3 — CID 139042611

IUPACtris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pu]
InChIInChI=1S/C21H24N9PS.3C2H3N.3CHF3O3S.Pu/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;3*1-2-3;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;3*1H3;3*(H,5,6,7);/p-3/b25-16+,26-17+,27-18+;;;;;;;
InChIKeyCKDWLTXQRSDOEH-PLFUKFNQSA-K
MW1279.89 g/mol
LogP5.04
Rot. Bonds9

About tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)

tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) (PubChem CID 139042611) has the molecular formula C30H33F9N12O9PPuS4-3 and a molecular weight of 1279.89 g/mol. Its IUPAC name is tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)
PubChem CID139042611
Molecular FormulaC30H33F9N12O9PPuS4-3
Molecular Weight1279.89 g/mol
Exact Mass1273.15
IUPAC Nametris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC#N.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pu]
InChIInChI=1S/C21H24N9PS.3C2H3N.3CHF3O3S.Pu/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;3*1-2-3;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;3*1H3;3*(H,5,6,7);/p-3/b25-16+,26-17+,27-18+;;;;;;;
InChIKeyCKDWLTXQRSDOEH-PLFUKFNQSA-K
XLogP5.04
TPSA328.44 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.89
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) with MolForge

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Related Compounds

1-pyridin-1-ium-2-yl-N,N-bis(pyridin-1-ium-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate);hexafluorophosphate
CID 12115871
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
Bis(palladium);bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydrate
CID 135085357
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
CID 139037027
N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)
CID 139042609
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
[nhexpy]NTF2
CID 139113918
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));oxygen(2-);bis(pyridine);tetrakis(trifluoromethanesulfonate)
CID 139123494

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)?
The IUPAC name of tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) (CID 139042611) is tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate).
What is the SMILES notation for tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)?
The canonical SMILES for tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pu].
What is the InChIKey of tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)?
The InChIKey is CKDWLTXQRSDOEH-PLFUKFNQSA-K. The full InChI is InChI=1S/C21H24N9PS.3C2H3N.3CHF3O3S.Pu/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;3*1-2-3;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;3*1H3;3*(H,5,6,7);/p-3/b25-16+,26-17+,27-18+;;;;;;;.
What are the key properties of tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate)?
tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) has a molecular weight of 1279.89 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;plutonium;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139042611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).