6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium

C30H20FN2OS+ — CID 164849393

IUPAC6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C30H20FN2OS/c1-17-7-9-21-22-11-12-23(31)28(30(22)34-29(21)27(17)24-13-14-32-16-33(24)2)18-8-10-20-19-5-3-4-6-25(19)35-26(20)15-18/h3-16H,1-2H3/q+1
InChIKeyFEHDXDCAGUUNIC-UHFFFAOYSA-N
MW475.57 g/mol
LogP7.95
Rot. Bonds2

About 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium

6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium (PubChem CID 164849393) has the molecular formula C30H20FN2OS+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
PubChem CID164849393
Molecular FormulaC30H20FN2OS+
Molecular Weight475.57 g/mol
Exact Mass475.13
IUPAC Name6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C30H20FN2OS/c1-17-7-9-21-22-11-12-23(31)28(30(22)34-29(21)27(17)24-13-14-32-16-33(24)2)18-8-10-20-19-5-3-4-6-25(19)35-26(20)15-18/h3-16H,1-2H3/q+1
InChIKeyFEHDXDCAGUUNIC-UHFFFAOYSA-N
XLogP7.95
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68999057
2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519725
4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
4-(7-Fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 146815707
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 147060504
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 147710318
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 148306739
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153002987

Frequently Asked Questions

What is the IUPAC name of 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The IUPAC name of 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium (CID 164849393) is 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium.
What is the SMILES notation for 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The canonical SMILES for 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1ccnc[n+]1C.
What is the InChIKey of 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The InChIKey is FEHDXDCAGUUNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN2OS/c1-17-7-9-21-22-11-12-23(31)28(30(22)34-29(21)27(17)24-13-14-32-16-33(24)2)18-8-10-20-19-5-3-4-6-25(19)35-26(20)15-18/h3-16H,1-2H3/q+1.
What are the key properties of 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium has a molecular weight of 475.57 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium is sourced from PubChem (CID 164849393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).