1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium

C38H30N2O3+2 — CID 123612053

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3oc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H30N2O3/c1-23-19-21-27-25-11-5-7-15-31(25)41-37(27)35(23)29-13-9-17-33(39(29)3)43-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)42-38(28)36/h5-22H,1-4H3/q+2
InChIKeySODFTWNUOVGKBR-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.88
Rot. Bonds4

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium (PubChem CID 123612053) has the molecular formula C38H30N2O3+2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
PubChem CID123612053
Molecular FormulaC38H30N2O3+2
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3oc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H30N2O3/c1-23-19-21-27-25-11-5-7-15-31(25)41-37(27)35(23)29-13-9-17-33(39(29)3)43-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)42-38(28)36/h5-22H,1-4H3/q+2
InChIKeySODFTWNUOVGKBR-UHFFFAOYSA-N
XLogP8.88
TPSA43.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-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

1-Dibenzofuran-4-ylisoquinoline
CID 459769
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
Methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
CID 87305542
4-[4-[4-(7-Fluorodibenzofuran-2-yl)phenyl]phenyl]-2-(4-naphthalen-1-ylphenyl)-6-phenylpyridine
CID 89991525
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138339
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138341
8-[3-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138355
8-[5-(3,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138356
8-[5-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138357
8-[3-(3,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138359
8-[4-(2,3-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138360
8-[4-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138364

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium (CID 123612053) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3oc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The InChIKey is SODFTWNUOVGKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O3/c1-23-19-21-27-25-11-5-7-15-31(25)41-37(27)35(23)29-13-9-17-33(39(29)3)43-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)42-38(28)36/h5-22H,1-4H3/q+2.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium has a molecular weight of 562.67 g/mol, XLogP of 8.88, 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-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium is sourced from PubChem (CID 123612053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).