imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)

C45H36N2W — CID 11967185

IUPACimidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)
SMILESC(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.[W]=C1NCCN1
InChIInChI=1S/3C14H10.C3H6N2.W/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-5-3-4-1;/h3*1-10H;4-5H,1-2H2;
InChIKeyBPCACMVTBQQGLF-UHFFFAOYSA-N
MW788.64 g/mol
LogP8.07
Rot. Bonds

About imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)

imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene) (PubChem CID 11967185) has the molecular formula C45H36N2W and a molecular weight of 788.64 g/mol. Its IUPAC name is imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene).

Molecular Properties

Compound Nameimidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)
PubChem CID11967185
Molecular FormulaC45H36N2W
Molecular Weight788.64 g/mol
Exact Mass788.24
IUPAC Nameimidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)
SMILESC(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.[W]=C1NCCN1
InChIInChI=1S/3C14H10.C3H6N2.W/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-5-3-4-1;/h3*1-10H;4-5H,1-2H2;
InChIKeyBPCACMVTBQQGLF-UHFFFAOYSA-N
XLogP8.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.64
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)?
The IUPAC name of imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene) (CID 11967185) is imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene).
What is the SMILES notation for imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)?
The canonical SMILES for imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene) is C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.[W]=C1NCCN1.
What is the InChIKey of imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)?
The InChIKey is BPCACMVTBQQGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H10.C3H6N2.W/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-5-3-4-1;/h3*1-10H;4-5H,1-2H2;.
What are the key properties of imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)?
imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene) has a molecular weight of 788.64 g/mol, XLogP of 8.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene) is sourced from PubChem (CID 11967185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).