1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate

C20H19F6N2P — CID 139074231

IUPAC1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc2c(cc1C[n+]1ccn(-c3ccc4c(c3)CC4)c1)CC2
InChIInChI=1S/C20H19N2.F6P/c1-2-16-3-5-18(16)11-15(1)13-21-9-10-22(14-21)20-8-7-17-4-6-19(17)12-20;1-7(2,3,4,5)6/h1-2,7-12,14H,3-6,13H2;/q+1;-1
InChIKeyQBRNJTAYPYIOCQ-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.39
Rot. Bonds3

About 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate

1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate (PubChem CID 139074231) has the molecular formula C20H19F6N2P and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate
PubChem CID139074231
Molecular FormulaC20H19F6N2P
Molecular Weight432.35 g/mol
Exact Mass432.12
IUPAC Name1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc2c(cc1C[n+]1ccn(-c3ccc4c(c3)CC4)c1)CC2
InChIInChI=1S/C20H19N2.F6P/c1-2-16-3-5-18(16)11-15(1)13-21-9-10-22(14-21)20-8-7-17-4-6-19(17)12-20;1-7(2,3,4,5)6/h1-2,7-12,14H,3-6,13H2;/q+1;-1
InChIKeyQBRNJTAYPYIOCQ-UHFFFAOYSA-N
XLogP6.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate (CID 139074231) is 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1cc2c(cc1C[n+]1ccn(-c3ccc4c(c3)CC4)c1)CC2.
What is the InChIKey of 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate?
The InChIKey is QBRNJTAYPYIOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2.F6P/c1-2-16-3-5-18(16)11-15(1)13-21-9-10-22(14-21)20-8-7-17-4-6-19(17)12-20;1-7(2,3,4,5)6/h1-2,7-12,14H,3-6,13H2;/q+1;-1.
What are the key properties of 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate?
1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate has a molecular weight of 432.35 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)imidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 139074231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).