tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten

C27H42N3W3-3 — CID 159266352

IUPACtris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten
SMILESCC.CC.CC.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.[W].[W].[W]
InChIInChI=1S/3C7H8N.3C2H6.3W/c3*1-6-4-3-5-7(2)8-6;3*1-2;;;/h3*3-4H,1-2H3;3*1-2H3;;;/q3*-1;;;;;;
InChIKeyPNMFARXWIXTNEQ-UHFFFAOYSA-N
MW960.17 g/mol
LogP7.57
Rot. Bonds

About tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten

tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten (PubChem CID 159266352) has the molecular formula C27H42N3W3-3 and a molecular weight of 960.17 g/mol. Its IUPAC name is tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten.

Molecular Properties

Compound Nametris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten
PubChem CID159266352
Molecular FormulaC27H42N3W3-3
Molecular Weight960.17 g/mol
Exact Mass960.19
IUPAC Nametris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten
SMILESCC.CC.CC.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.[W].[W].[W]
InChIInChI=1S/3C7H8N.3C2H6.3W/c3*1-6-4-3-5-7(2)8-6;3*1-2;;;/h3*3-4H,1-2H3;3*1-2H3;;;/q3*-1;;;;;;
InChIKeyPNMFARXWIXTNEQ-UHFFFAOYSA-N
XLogP7.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.17
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,9,15-Trimethyl-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 10689287
3,4,13,14-Tetramethyl-2,5,12,15-tetrazatricyclo[14.4.0.06,11]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 11990813
(3Z,13Z)-3,4,13,14-tetramethyl-2,5,12,15-tetrazatricyclo[14.4.0.06,11]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 15862336
(3Z,13E)-3,4,13,14-tetramethyl-2,5,12,15-tetrazatricyclo[14.4.0.06,11]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 21945451

Frequently Asked Questions

What is the IUPAC name of tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten?
The IUPAC name of tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten (CID 159266352) is tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten.
What is the SMILES notation for tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten?
The canonical SMILES for tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten is CC.CC.CC.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.Cc1[c-]ccc(C)n1.[W].[W].[W].
What is the InChIKey of tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten?
The InChIKey is PNMFARXWIXTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8N.3C2H6.3W/c3*1-6-4-3-5-7(2)8-6;3*1-2;;;/h3*3-4H,1-2H3;3*1-2H3;;;/q3*-1;;;;;;.
What are the key properties of tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten?
tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten has a molecular weight of 960.17 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-dimethyl-3H-pyridin-3-ide);ethane;tungsten is sourced from PubChem (CID 159266352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).