acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)

C38H27F18N7O18P2S6Sb2 — CID 139170850

IUPACacetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sb+3].[Sb+3].c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/2C15H12N3P.C2H3N.6CHF3O3S.2Sb/c2*1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-12H;1H3;6*(H,5,6,7);;/q;;;;;;;;;2*+3/p-6
InChIKeyJTHWDSUAGQWGNN-UHFFFAOYSA-H
MW1709.50 g/mol
LogP3.34
Rot. Bonds6

About acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)

acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane) (PubChem CID 139170850) has the molecular formula C38H27F18N7O18P2S6Sb2 and a molecular weight of 1709.50 g/mol. Its IUPAC name is acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane).

Molecular Properties

Compound Nameacetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
PubChem CID139170850
Molecular FormulaC38H27F18N7O18P2S6Sb2
Molecular Weight1709.50 g/mol
Exact Mass1706.70
IUPAC Nameacetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sb+3].[Sb+3].c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/2C15H12N3P.C2H3N.6CHF3O3S.2Sb/c2*1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-12H;1H3;6*(H,5,6,7);;/q;;;;;;;;;2*+3/p-6
InChIKeyJTHWDSUAGQWGNN-UHFFFAOYSA-H
XLogP3.34
TPSA444.33 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042422
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)
CID 139178913
CID 11113916
CID 11113916
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779
diphenyl(pyridin-2-yl)phosphane
CID 621893
dilithium;disilver;bis(diethyl phosphite);2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine;trifluoromethanesulfonate
CID 139163298
acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate
CID 139254599
bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)
CID 139123329

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)?
The IUPAC name of acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane) (CID 139170850) is acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane).
What is the SMILES notation for acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)?
The canonical SMILES for acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane) is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sb+3].[Sb+3].c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.
What is the InChIKey of acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)?
The InChIKey is JTHWDSUAGQWGNN-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H12N3P.C2H3N.6CHF3O3S.2Sb/c2*1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;1-2-3;6*2-1(3,4)8(5,6)7;;/h2*1-12H;1H3;6*(H,5,6,7);;/q;;;;;;;;;2*+3/p-6.
What are the key properties of acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)?
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane) has a molecular weight of 1709.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane) is sourced from PubChem (CID 139170850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).