1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate

C20H32BF4N — CID 119026240

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=CC(C)(C)CC1(C)C.F[B-](F)(F)F
InChIInChI=1S/C20H32N.BF4/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;2-1(3,4)5/h9-11,13-15H,12H2,1-8H3;/q+1;-1
InChIKeyGUSVHDDKSPZUEG-UHFFFAOYSA-N
MW373.29 g/mol
LogP7.16
Rot. Bonds3

About 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate

1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate (PubChem CID 119026240) has the molecular formula C20H32BF4N and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate
PubChem CID119026240
Molecular FormulaC20H32BF4N
Molecular Weight373.29 g/mol
Exact Mass373.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=CC(C)(C)CC1(C)C.F[B-](F)(F)F
InChIInChI=1S/C20H32N.BF4/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;2-1(3,4)5/h9-11,13-15H,12H2,1-8H3;/q+1;-1
InChIKeyGUSVHDDKSPZUEG-UHFFFAOYSA-N
XLogP7.16
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.29
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
CID 121237537
1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium
CID 167496233
2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
CID 122595108
CID 23642957
CID 23642957
[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane
CID 132582254
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-2,4-diphenylpyrrolidine
CID 162435803
aziridine;1,2-di(propan-2-yl)benzene
CID 88841585
2-fluoro-3-propan-2-ylphenol
CID 71302551
CID 11513525
CID 11513525
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
CID 140885441
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate (CID 119026240) is 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate is CC(C)c1cccc(C(C)C)c1[N+]1=CC(C)(C)CC1(C)C.F[B-](F)(F)F.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate?
The InChIKey is GUSVHDDKSPZUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N.BF4/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;2-1(3,4)5/h9-11,13-15H,12H2,1-8H3;/q+1;-1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate?
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate has a molecular weight of 373.29 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate is sourced from PubChem (CID 119026240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).