acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten

C71H64BF3MoN13O5SW-5 — CID 139141036

IUPACacetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten
SMILESCC#N.C[CH-]OCC.O=S(=O)([O-])C(F)(F)F.[Mo+4].[O-2].[W].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/C24H20B.4C10H8N3.C4H9O.C2H3N.CHF3O3S.Mo.O.W/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;1-2-3;2-1(3,4)8(5,6)7;;;/h1-20H;4*1-8H;3H,4H2,1-2H3;1H3;(H,5,6,7);;;/q6*-1;;;+4;-2;/p-1
InChIKeyZCLDDOIODFCCQG-UHFFFAOYSA-M
MW1559.03 g/mol
LogP15.98
Rot. Bonds14

About acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten

acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten (PubChem CID 139141036) has the molecular formula C71H64BF3MoN13O5SW-5 and a molecular weight of 1559.03 g/mol. Its IUPAC name is acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten.

Molecular Properties

Compound Nameacetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten
PubChem CID139141036
Molecular FormulaC71H64BF3MoN13O5SW-5
Molecular Weight1559.03 g/mol
Exact Mass1560.35
IUPAC Nameacetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten
SMILESCC#N.C[CH-]OCC.O=S(=O)([O-])C(F)(F)F.[Mo+4].[O-2].[W].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/C24H20B.4C10H8N3.C4H9O.C2H3N.CHF3O3S.Mo.O.W/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;1-2-3;2-1(3,4)8(5,6)7;;;/h1-20H;4*1-8H;3H,4H2,1-2H3;1H3;(H,5,6,7);;;/q6*-1;;;+4;-2;/p-1
InChIKeyZCLDDOIODFCCQG-UHFFFAOYSA-M
XLogP15.98
TPSA278.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.03
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(dipyridin-2-ylazanide);bis(molybdenum(3+));bis(trifluoromethanesulfonate)
CID 139141034
MoW(dpa)4(OTf)2
CID 139141035
Dichloromethane;tetrakis(dipyridin-2-ylazanide);oxygen(2-);tris(trifluoromethanesulfonate);tungsten
CID 139186252

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten?
The IUPAC name of acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten (CID 139141036) is acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten.
What is the SMILES notation for acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten?
The canonical SMILES for acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten is CC#N.C[CH-]OCC.O=S(=O)([O-])C(F)(F)F.[Mo+4].[O-2].[W].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.
What is the InChIKey of acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten?
The InChIKey is ZCLDDOIODFCCQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20B.4C10H8N3.C4H9O.C2H3N.CHF3O3S.Mo.O.W/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;1-2-3;2-1(3,4)8(5,6)7;;;/h1-20H;4*1-8H;3H,4H2,1-2H3;1H3;(H,5,6,7);;;/q6*-1;;;+4;-2;/p-1.
What are the key properties of acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten?
acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten has a molecular weight of 1559.03 g/mol, XLogP of 15.98, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tetrakis(dipyridin-2-ylazanide);ethoxyethane;molybdenum(4+);oxygen(2-);tetraphenylboranuide;trifluoromethanesulfonate;tungsten is sourced from PubChem (CID 139141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).