2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

C38H34FN2O+ — CID 171407220

IUPAC2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
SMILESCc1cc(C(C)(C)C)c2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C38H34FN2O/c1-23-22-28(38(2,3)4)34-27-20-21-29(39)33(26-18-16-25(17-19-26)24-12-8-7-9-13-24)35(27)42-36(34)32(23)37-40(5)30-14-10-11-15-31(30)41(37)6/h7-22H,1-6H3/q+1
InChIKeyFYWKFKBFXHOFBN-UHFFFAOYSA-N
MW553.70 g/mol
LogP9.65
Rot. Bonds3

About 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (PubChem CID 171407220) has the molecular formula C38H34FN2O+ and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
PubChem CID171407220
Molecular FormulaC38H34FN2O+
Molecular Weight553.70 g/mol
Exact Mass553.26
IUPAC Name2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
SMILESCc1cc(C(C)(C)C)c2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C38H34FN2O/c1-23-22-28(38(2,3)4)34-27-20-21-29(39)33(26-18-16-25(17-19-26)24-12-8-7-9-13-24)35(27)42-36(34)32(23)37-40(5)30-14-10-11-15-31(30)41(37)6/h7-22H,1-6H3/q+1
InChIKeyFYWKFKBFXHOFBN-UHFFFAOYSA-N
XLogP9.65
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 59.65
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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Related Compounds

2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 171407234
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901
1-methyl-2-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzimidazol-1-ium
CID 167387993
2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787709
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
CID 176787504
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
CID 176787538
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
5-tert-butyl-4-fluoro-2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 170152904
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (CID 171407220) is 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is Cc1cc(C(C)(C)C)c2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The InChIKey is FYWKFKBFXHOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN2O/c1-23-22-28(38(2,3)4)34-27-20-21-29(39)33(26-18-16-25(17-19-26)24-12-8-7-9-13-24)35(27)42-36(34)32(23)37-40(5)30-14-10-11-15-31(30)41(37)6/h7-22H,1-6H3/q+1.
What are the key properties of 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 553.70 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 171407220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).