1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium

C38H30N2O2S+2 — CID 123932242

IUPAC1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cc2c(oc3ccccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C38H30N2O2S/c1-23-32(21-27-25-13-5-7-17-31(25)42-37(27)35(23)29-15-9-11-19-39(29)3)41-33-22-28-26-14-6-8-18-34(26)43-38(28)36(24(33)2)30-16-10-12-20-40(30)4/h5-22H,1-4H3/q+2
InChIKeyFWJIGLWUJRWPED-UHFFFAOYSA-N
MW578.74 g/mol
LogP9.35
Rot. Bonds4

About 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium

1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium (PubChem CID 123932242) has the molecular formula C38H30N2O2S+2 and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium
PubChem CID123932242
Molecular FormulaC38H30N2O2S+2
Molecular Weight578.74 g/mol
Exact Mass578.20
IUPAC Name1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cc2c(oc3ccccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C38H30N2O2S/c1-23-32(21-27-25-13-5-7-17-31(25)42-37(27)35(23)29-15-9-11-19-39(29)3)41-33-22-28-26-14-6-8-18-34(26)43-38(28)36(24(33)2)30-16-10-12-20-40(30)4/h5-22H,1-4H3/q+2
InChIKeyFWJIGLWUJRWPED-UHFFFAOYSA-N
XLogP9.35
TPSA30.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-(6-Dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[7-Fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[6-(4-Cyclohexylphenyl)sulfanyl-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037819
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4-phenylphenyl)sulfanyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038198
2-[7-Fluoro-3-methyl-6-(4-phenylsulfanylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038226

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium (CID 123932242) is 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium is Cc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cc2c(oc3ccccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium?
The InChIKey is FWJIGLWUJRWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O2S/c1-23-32(21-27-25-13-5-7-17-31(25)42-37(27)35(23)29-15-9-11-19-39(29)3)41-33-22-28-26-14-6-8-18-34(26)43-38(28)36(24(33)2)30-16-10-12-20-40(30)4/h5-22H,1-4H3/q+2.
What are the key properties of 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium?
1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium has a molecular weight of 578.74 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]oxydibenzothiophen-4-yl]pyridin-1-ium is sourced from PubChem (CID 123932242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).