4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C37H31FNO+ — CID 169077197

IUPAC4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)c(F)ccc32)c1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C37H31FNO/c1-22-14-15-28-29-16-17-31(38)34(30-20-23-10-6-7-11-25(23)26-12-8-9-13-27(26)30)36(29)40-35(28)33(22)32-21-24(37(2,3)4)18-19-39(32)5/h6-21H,1-5H3/q+1
InChIKeyILRQAYPXFJULAW-UHFFFAOYSA-N
MW524.66 g/mol
LogP9.80
Rot. Bonds2

About 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 169077197) has the molecular formula C37H31FNO+ and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID169077197
Molecular FormulaC37H31FNO+
Molecular Weight524.66 g/mol
Exact Mass524.24
IUPAC Name4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)c(F)ccc32)c1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C37H31FNO/c1-22-14-15-28-29-16-17-31(38)34(30-20-23-10-6-7-11-25(23)26-12-8-9-13-27(26)30)36(29)40-35(28)33(22)32-21-24(37(2,3)4)18-19-39(32)5/h6-21H,1-5H3/q+1
InChIKeyILRQAYPXFJULAW-UHFFFAOYSA-N
XLogP9.80
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 169077197) is 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)c(F)ccc32)c1-c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is ILRQAYPXFJULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FNO/c1-22-14-15-28-29-16-17-31(38)34(30-20-23-10-6-7-11-25(23)26-12-8-9-13-27(26)30)36(29)40-35(28)33(22)32-21-24(37(2,3)4)18-19-39(32)5/h6-21H,1-5H3/q+1.
What are the key properties of 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 524.66 g/mol, XLogP of 9.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).