acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate

C26H17F3N5O6ReS- — CID 139254599

IUPACacetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1cc(-c2ccnc(-c3cc(-c4ccncc4)ccn3)c2)ccn1
InChIInChI=1S/C20H14N4.C2H3N.CHF3O3S.3CO.Re/c1-7-21-8-2-15(1)17-5-11-23-19(13-17)20-14-18(6-12-24-20)16-3-9-22-10-4-16;1-2-3;2-1(3,4)8(5,6)7;3*1-2;/h1-14H;1H3;(H,5,6,7);;;;/p-1
InChIKeyMKFUWVLSNPOPTM-UHFFFAOYSA-M
MW770.72 g/mol
LogP4.73
Rot. Bonds3

About acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate

acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate (PubChem CID 139254599) has the molecular formula C26H17F3N5O6ReS- and a molecular weight of 770.72 g/mol. Its IUPAC name is acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate
PubChem CID139254599
Molecular FormulaC26H17F3N5O6ReS-
Molecular Weight770.72 g/mol
Exact Mass771.04
IUPAC Nameacetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1cc(-c2ccnc(-c3cc(-c4ccncc4)ccn3)c2)ccn1
InChIInChI=1S/C20H14N4.C2H3N.CHF3O3S.3CO.Re/c1-7-21-8-2-15(1)17-5-11-23-19(13-17)20-14-18(6-12-24-20)16-3-9-22-10-4-16;1-2-3;2-1(3,4)8(5,6)7;3*1-2;/h1-14H;1H3;(H,5,6,7);;;;/p-1
InChIKeyMKFUWVLSNPOPTM-UHFFFAOYSA-M
XLogP4.73
TPSA192.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.72
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate with MolForge

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Related Compounds

4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
Nemertelline
CID 3042423
Pyridoclax
CID 92042827
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kappaN)phenyl-kappaC]iridium(III) Hexafluorophosphate
CID 53260182
6',6''-Di(pyridin-2-yl)-2,2':4',4'':2'',2'''-quaterpyridine
CID 11983112
Iridium(3+) ion bis(3,5-difluoro-2-(pyridin-2-yl)benzen-1-ide) 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine hexafluoro-lambda5-phosphanuide
CID 137698751
3-(6'-Methyl-6''-trifluoromethyl-[2,2';4',3'']terpyridin-6-yl)-benzenesulfonamide
CID 67393923
4-Tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate
CID 11858840
(4,4'-Di-t-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate
CID 60147002

Frequently Asked Questions

What is the IUPAC name of acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate?
The IUPAC name of acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate (CID 139254599) is acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate.
What is the SMILES notation for acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate?
The canonical SMILES for acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate is CC#N.O=S(=O)([O-])C(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].c1cc(-c2ccnc(-c3cc(-c4ccncc4)ccn3)c2)ccn1.
What is the InChIKey of acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate?
The InChIKey is MKFUWVLSNPOPTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N4.C2H3N.CHF3O3S.3CO.Re/c1-7-21-8-2-15(1)17-5-11-23-19(13-17)20-14-18(6-12-24-20)16-3-9-22-10-4-16;1-2-3;2-1(3,4)8(5,6)7;3*1-2;/h1-14H;1H3;(H,5,6,7);;;;/p-1.
What are the key properties of acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate?
acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate has a molecular weight of 770.72 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate is sourced from PubChem (CID 139254599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).