benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten

C90H138N12W6-6 — CID 158054553

IUPACbenzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[W].[W].[W].[W].[W].[W].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C7H10N2.6C6H6.3C5H6N2.6C2H6.6CH3.6W/c3*1-5-4-6(2)9-7(3)8-5;6*1-2-4-6-5-3-1;3*1-5-4-6-2-3-7-5;6*1-2;;;;;;;;;;;;/h3*4H,1-3H3;6*1-6H;3*2-4H,1H3;6*1-2H3;6*1H3;;;;;;/q;;;;;;;;;;;;;;;;;;6*-1;;;;;;
InChIKeyCCALFVFCTULGPL-UHFFFAOYSA-N
MW2491.22 g/mol
LogP25.52
Rot. Bonds

About benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten

benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten (PubChem CID 158054553) has the molecular formula C90H138N12W6-6 and a molecular weight of 2491.22 g/mol. Its IUPAC name is benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten.

Molecular Properties

Compound Namebenzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten
PubChem CID158054553
Molecular FormulaC90H138N12W6-6
Molecular Weight2491.22 g/mol
Exact Mass2490.83
IUPAC Namebenzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[W].[W].[W].[W].[W].[W].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C7H10N2.6C6H6.3C5H6N2.6C2H6.6CH3.6W/c3*1-5-4-6(2)9-7(3)8-5;6*1-2-4-6-5-3-1;3*1-5-4-6-2-3-7-5;6*1-2;;;;;;;;;;;;/h3*4H,1-3H3;6*1-6H;3*2-4H,1H3;6*1-2H3;6*1H3;;;;;;/q;;;;;;;;;;;;;;;;;;6*-1;;;;;;
InChIKeyCCALFVFCTULGPL-UHFFFAOYSA-N
XLogP25.52
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002491.22
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dipyridin-2-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 5061793
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
ethane;2-(3-methylbutyl)pyrazine;2-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;N-methyl-N-propan-2-ylaniline;tetrakis(2-methylpropylbenzene)
CID 158216192
2-(2-Methylpropyl)pyrazine;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)pyrimidine;4-(2-methylpropyl)pyrimidine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 158435694
1,5-Dimethyl-3-(trifluoromethyl)pyrazole;ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;4-methylpyrimidine
CID 160082546
2,6-Dimethylpyrazine;2,6-dimethylpyridine;2,4-dimethylpyrimidine;2,6-dimethyl-4-(trifluoromethyl)pyridine
CID 160979837
4-(4-Methylpiperazin-1-yl)-2,6-dipyridin-2-ylpyrimidine
CID 5065096
5-Pyrazin-2-yl-2-pyridin-2-yl-4-pyridin-4-ylpyrimidine
CID 4178577
4-(4-Phenylpiperazin-1-yl)-2-(piperidin-1-yl)pteridine
CID 39309947
4,6-Bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine
CID 86084083
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 91480322
2-Phenyl-4,6-bis(6-pyridin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrimidine
CID 101163111

Frequently Asked Questions

What is the IUPAC name of benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten?
The IUPAC name of benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten (CID 158054553) is benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten.
What is the SMILES notation for benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten?
The canonical SMILES for benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten is CC.CC.CC.CC.CC.CC.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cc(C)nc(C)n1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[W].[W].[W].[W].[W].[W].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten?
The InChIKey is CCALFVFCTULGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N2.6C6H6.3C5H6N2.6C2H6.6CH3.6W/c3*1-5-4-6(2)9-7(3)8-5;6*1-2-4-6-5-3-1;3*1-5-4-6-2-3-7-5;6*1-2;;;;;;;;;;;;/h3*4H,1-3H3;6*1-6H;3*2-4H,1H3;6*1-2H3;6*1H3;;;;;;/q;;;;;;;;;;;;;;;;;;6*-1;;;;;;.
What are the key properties of benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten?
benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten has a molecular weight of 2491.22 g/mol, XLogP of 25.52, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbanide;ethane;tris(2-methylpyrazine);tris(2,4,6-trimethylpyrimidine);tungsten is sourced from PubChem (CID 158054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).