6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile

C33H28FN2OSi+ — CID 169283036

IUPAC6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc([Si](C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C33H28FN2OSi/c1-20-13-15-25-26-16-14-22(18-35)31(24-12-8-10-21-9-6-7-11-23(21)24)33(26)37-32(25)30(20)28-17-29(38(3,4)5)27(34)19-36(28)2/h6-17,19H,1-5H3/q+1
InChIKeyYUQZMHSXGPKZRN-UHFFFAOYSA-N
MW515.68 g/mol
LogP7.76
Rot. Bonds3

About 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile

6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (PubChem CID 169283036) has the molecular formula C33H28FN2OSi+ and a molecular weight of 515.68 g/mol. Its IUPAC name is 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
PubChem CID169283036
Molecular FormulaC33H28FN2OSi+
Molecular Weight515.68 g/mol
Exact Mass515.19
IUPAC Name6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc([Si](C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C33H28FN2OSi/c1-20-13-15-25-26-16-14-22(18-35)31(24-12-8-10-21-9-6-7-11-23(21)24)33(26)37-32(25)30(20)28-17-29(38(3,4)5)27(34)19-36(28)2/h6-17,19H,1-5H3/q+1
InChIKeyYUQZMHSXGPKZRN-UHFFFAOYSA-N
XLogP7.76
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (CID 169283036) is 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4cccc5ccccc45)c(C#N)ccc32)c1-c1cc([Si](C)(C)C)c(F)c[n+]1C.
What is the InChIKey of 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
The InChIKey is YUQZMHSXGPKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN2OSi/c1-20-13-15-25-26-16-14-22(18-35)31(24-12-8-10-21-9-6-7-11-23(21)24)33(26)37-32(25)30(20)28-17-29(38(3,4)5)27(34)19-36(28)2/h6-17,19H,1-5H3/q+1.
What are the key properties of 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?
6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile has a molecular weight of 515.68 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).