acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)

C40H35F6MnN5O7S2 — CID 139178913

IUPACacetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C32H22N4.C4H10O.C2H3N.2CHF3O3S.Mn/c1-3-13-25(27-17-9-19-31(35-27)29-15-5-7-21-33-29)23(11-1)24-12-2-4-14-26(24)28-18-10-20-32(36-28)30-16-6-8-22-34-30;1-3-5-4-2;1-2-3;2*2-1(3,4)8(5,6)7;/h1-22H;3-4H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyQWUGDZHZGWHKPD-UHFFFAOYSA-L
MW930.81 g/mol
LogP9.27
Rot. Bonds7

About acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)

acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139178913) has the molecular formula C40H35F6MnN5O7S2 and a molecular weight of 930.81 g/mol. Its IUPAC name is acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139178913
Molecular FormulaC40H35F6MnN5O7S2
Molecular Weight930.81 g/mol
Exact Mass930.13
IUPAC Nameacetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)
SMILESCC#N.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C32H22N4.C4H10O.C2H3N.2CHF3O3S.Mn/c1-3-13-25(27-17-9-19-31(35-27)29-15-5-7-21-33-29)23(11-1)24-12-2-4-14-26(24)28-18-10-20-32(36-28)30-16-6-8-22-34-30;1-3-5-4-2;1-2-3;2*2-1(3,4)8(5,6)7;/h1-22H;3-4H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyQWUGDZHZGWHKPD-UHFFFAOYSA-L
XLogP9.27
TPSA198.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.81
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
dilithium;disilver;bis(diethyl phosphite);2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine;trifluoromethanesulfonate
CID 139163298
2-(2-ethylphenyl)-6-pyridin-2-ylpyridine
CID 163435471
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
CID 139170850
acetonitrile;bis(2,6-dipyridin-2-ylpyridine);ethoxyethane;propan-2-one;pyridine;2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine;bis(ruthenium(2+));trihexafluorophosphate
CID 139136940
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
CID 139136377
manganese(2+);2-pyridin-2-yl-6-(6-pyridin-2-yl-2-pyridinyl)pyridine;diperchlorate;dihydrate
CID 11061040
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinoline;trifluoromethanesulfonate
CID 139137626

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate) (CID 139178913) is acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate) is CC#N.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is QWUGDZHZGWHKPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H22N4.C4H10O.C2H3N.2CHF3O3S.Mn/c1-3-13-25(27-17-9-19-31(35-27)29-15-5-7-21-33-29)23(11-1)24-12-2-4-14-26(24)28-18-10-20-32(36-28)30-16-6-8-22-34-30;1-3-5-4-2;1-2-3;2*2-1(3,4)8(5,6)7;/h1-22H;3-4H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate)?
acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 930.81 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethoxyethane;manganese(2+);2-pyridin-2-yl-6-[2-[2-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).