1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate

C27H39BF4N2 — CID 11375006

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.F[B-](F)(F)F
InChIInChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1
InChIKeyKFZBJQUHHALFSR-UHFFFAOYSA-N
MW478.43 g/mol
LogP8.67
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 11375006) has the molecular formula C27H39BF4N2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID11375006
Molecular FormulaC27H39BF4N2
Molecular Weight478.43 g/mol
Exact Mass478.31
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.F[B-](F)(F)F
InChIInChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1
InChIKeyKFZBJQUHHALFSR-UHFFFAOYSA-N
XLogP8.67
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 58.67
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-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 11375006) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate is CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is KFZBJQUHHALFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 478.43 g/mol, XLogP of 8.67, 6 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-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 11375006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).