1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium

C27H20NO2+ — CID 140827676

IUPAC1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
SMILESCc1cc2c(cc1-c1cc(-c3ccccc3)cc[n+]1C)oc1c3ccccc3oc21
InChIInChI=1S/C27H20NO2/c1-17-14-22-25(30-26-20-10-6-7-11-24(20)29-27(22)26)16-21(17)23-15-19(12-13-28(23)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1
InChIKeyPHVGVDHHAKWVNT-UHFFFAOYSA-N
MW390.46 g/mol
LogP6.80
Rot. Bonds2

About 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium

1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium (PubChem CID 140827676) has the molecular formula C27H20NO2+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
PubChem CID140827676
Molecular FormulaC27H20NO2+
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
SMILESCc1cc2c(cc1-c1cc(-c3ccccc3)cc[n+]1C)oc1c3ccccc3oc21
InChIInChI=1S/C27H20NO2/c1-17-14-22-25(30-26-20-10-6-7-11-24(20)29-27(22)26)16-21(17)23-15-19(12-13-28(23)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1
InChIKeyPHVGVDHHAKWVNT-UHFFFAOYSA-N
XLogP6.80
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
CID 140861421
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153210796
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123974554
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787645

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium (CID 140827676) is 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium is Cc1cc2c(cc1-c1cc(-c3ccccc3)cc[n+]1C)oc1c3ccccc3oc21.
What is the InChIKey of 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium?
The InChIKey is PHVGVDHHAKWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO2/c1-17-14-22-25(30-26-20-10-6-7-11-24(20)29-27(22)26)16-21(17)23-15-19(12-13-28(23)2)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium?
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium has a molecular weight of 390.46 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium is sourced from PubChem (CID 140827676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).