4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium

C31H21FN3O+ — CID 169282563

IUPAC4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccccc3)cc2)c2oc3c(-c4cc(F)nc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C31H21FN3O/c1-19-9-14-24-29-25(33-2)16-15-23(22-12-10-21(11-13-22)20-7-5-4-6-8-20)30(29)36-31(24)28(19)26-17-27(32)34-18-35(26)3/h4-18H,1,3H3/q+1
InChIKeyQWYQQHOHWHMZCP-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.80
Rot. Bonds3

About 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium

4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (PubChem CID 169282563) has the molecular formula C31H21FN3O+ and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
PubChem CID169282563
Molecular FormulaC31H21FN3O+
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccccc3)cc2)c2oc3c(-c4cc(F)nc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C31H21FN3O/c1-19-9-14-24-29-25(33-2)16-15-23(22-12-10-21(11-13-22)20-7-5-4-6-8-20)30(29)36-31(24)28(19)26-17-27(32)34-18-35(26)3/h4-18H,1,3H3/q+1
InChIKeyQWYQQHOHWHMZCP-UHFFFAOYSA-N
XLogP7.80
TPSA34.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169283040
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077077
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The IUPAC name of 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (CID 169282563) is 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.
What is the SMILES notation for 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The canonical SMILES for 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is [C-]#[N+]c1ccc(-c2ccc(-c3ccccc3)cc2)c2oc3c(-c4cc(F)nc[n+]4C)c(C)ccc3c12.
What is the InChIKey of 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The InChIKey is QWYQQHOHWHMZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN3O/c1-19-9-14-24-29-25(33-2)16-15-23(22-12-10-21(11-13-22)20-7-5-4-6-8-20)30(29)36-31(24)28(19)26-17-27(32)34-18-35(26)3/h4-18H,1,3H3/q+1.
What are the key properties of 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium has a molecular weight of 470.53 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is sourced from PubChem (CID 169282563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).