1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium

C28H21N2O+ — CID 167357635

IUPAC1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C28H21N2O/c1-18-10-13-24-23-9-5-8-22(21-12-11-19-6-3-4-7-20(19)16-21)27(23)31-28(24)26(18)25-14-15-29-17-30(25)2/h3-17H,1-2H3/q+1
InChIKeyQZGKGZDJQYBCQX-UHFFFAOYSA-N
MW401.49 g/mol
LogP6.60
Rot. Bonds2

About 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium

1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium (PubChem CID 167357635) has the molecular formula C28H21N2O+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
PubChem CID167357635
Molecular FormulaC28H21N2O+
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C28H21N2O/c1-18-10-13-24-23-9-5-8-22(21-12-11-19-6-3-4-7-20(19)16-21)27(23)31-28(24)26(18)25-14-15-29-17-30(25)2/h3-17H,1-2H3/q+1
InChIKeyQZGKGZDJQYBCQX-UHFFFAOYSA-N
XLogP6.60
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
CID 140827664
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 155610219
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium?
The IUPAC name of 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium (CID 167357635) is 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium?
The canonical SMILES for 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1ccnc[n+]1C.
What is the InChIKey of 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium?
The InChIKey is QZGKGZDJQYBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O/c1-18-10-13-24-23-9-5-8-22(21-12-11-19-6-3-4-7-20(19)16-21)27(23)31-28(24)26(18)25-14-15-29-17-30(25)2/h3-17H,1-2H3/q+1.
What are the key properties of 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium?
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium has a molecular weight of 401.49 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium is sourced from PubChem (CID 167357635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).