1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate

C27H39BF4N2 — CID 86617852

IUPAC1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCCCc1cccc(CCC)c1N1C=[N+](c2c(CCC)cccc2CCC)CC1.F[B-](F)(F)F
InChIInChI=1S/C27H39N2.BF4/c1-5-11-22-15-9-16-23(12-6-2)26(22)28-19-20-29(21-28)27-24(13-7-3)17-10-18-25(27)14-8-4;2-1(3,4)5/h9-10,15-18,21H,5-8,11-14,19-20H2,1-4H3;/q+1;-1
InChIKeyBXWKOTAWMLLTKA-UHFFFAOYSA-N
MW478.43 g/mol
LogP7.99
Rot. Bonds10

About 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate

1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 86617852) has the molecular formula C27H39BF4N2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID86617852
Molecular FormulaC27H39BF4N2
Molecular Weight478.43 g/mol
Exact Mass478.31
IUPAC Name1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCCCc1cccc(CCC)c1N1C=[N+](c2c(CCC)cccc2CCC)CC1.F[B-](F)(F)F
InChIInChI=1S/C27H39N2.BF4/c1-5-11-22-15-9-16-23(12-6-2)26(22)28-19-20-29(21-28)27-24(13-7-3)17-10-18-25(27)14-8-4;2-1(3,4)5/h9-10,15-18,21H,5-8,11-14,19-20H2,1-4H3;/q+1;-1
InChIKeyBXWKOTAWMLLTKA-UHFFFAOYSA-N
XLogP7.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 86617852) is 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate is CCCc1cccc(CCC)c1N1C=[N+](c2c(CCC)cccc2CCC)CC1.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is BXWKOTAWMLLTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N2.BF4/c1-5-11-22-15-9-16-23(12-6-2)26(22)28-19-20-29(21-28)27-24(13-7-3)17-10-18-25(27)14-8-4;2-1(3,4)5/h9-10,15-18,21H,5-8,11-14,19-20H2,1-4H3;/q+1;-1.
What are the key properties of 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 478.43 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 86617852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).