1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium

C29H30FN2O+ — CID 153464502

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C29H30FN2O/c1-17(2)21-8-7-9-22(18(3)4)28(21)32-13-12-31(6)29(32)24-16-27-25(14-19(24)5)23-11-10-20(30)15-26(23)33-27/h7-18H,1-6H3/q+1
InChIKeyQHOKGPNZMGKPIZ-UHFFFAOYSA-N
MW441.57 g/mol
LogP7.56
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium (PubChem CID 153464502) has the molecular formula C29H30FN2O+ and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
PubChem CID153464502
Molecular FormulaC29H30FN2O+
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C29H30FN2O/c1-17(2)21-8-7-9-22(18(3)4)28(21)32-13-12-31(6)29(32)24-16-27-25(14-19(24)5)23-11-10-20(30)15-26(23)33-27/h7-18H,1-6H3/q+1
InChIKeyQHOKGPNZMGKPIZ-UHFFFAOYSA-N
XLogP7.56
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium (CID 153464502) is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium is Cc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The InChIKey is QHOKGPNZMGKPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN2O/c1-17(2)21-8-7-9-22(18(3)4)28(21)32-13-12-31(6)29(32)24-16-27-25(14-19(24)5)23-11-10-20(30)15-26(23)33-27/h7-18H,1-6H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium has a molecular weight of 441.57 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 153464502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).