2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine

C35H26N3O+ — CID 176787702

IUPAC2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
SMILESCc1ccc2c(oc3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H26N3O/c1-23-16-18-27-28-21-26(17-19-32(28)39-34(27)33(23)31-15-9-10-20-38(31)2)35-36-29(24-11-5-3-6-12-24)22-30(37-35)25-13-7-4-8-14-25/h3-22H,1-2H3/q+1
InChIKeyMDBKCKQURYVJSO-UHFFFAOYSA-N
MW504.61 g/mol
LogP8.18
Rot. Bonds4

About 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine

2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine (PubChem CID 176787702) has the molecular formula C35H26N3O+ and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
PubChem CID176787702
Molecular FormulaC35H26N3O+
Molecular Weight504.61 g/mol
Exact Mass504.21
IUPAC Name2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
SMILESCc1ccc2c(oc3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H26N3O/c1-23-16-18-27-28-21-26(17-19-32(28)39-34(27)33(23)31-15-9-10-20-38(31)2)35-36-29(24-11-5-3-6-12-24)22-30(37-35)25-13-7-4-8-14-25/h3-22H,1-2H3/q+1
InChIKeyMDBKCKQURYVJSO-UHFFFAOYSA-N
XLogP8.18
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 58.18
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

3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 176787602
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164797464
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
CID 174133821
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine (CID 176787702) is 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine is Cc1ccc2c(oc3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is MDBKCKQURYVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3O/c1-23-16-18-27-28-21-26(17-19-32(28)39-34(27)33(23)31-15-9-10-20-38(31)2)35-36-29(24-11-5-3-6-12-24)22-30(37-35)25-13-7-4-8-14-25/h3-22H,1-2H3/q+1.
What are the key properties of 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 504.61 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 176787702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).