7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile

C24H18N3O+ — CID 170251676

IUPAC7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2c(oc3cc(C#N)ccc32)c(-c2c3ccccc3nc[n+]2C)c1C
InChIInChI=1S/C24H18N3O/c1-14-10-19-17-9-8-16(12-25)11-21(17)28-24(19)22(15(14)2)23-18-6-4-5-7-20(18)26-13-27(23)3/h4-11,13H,1-3H3/q+1
InChIKeyPQSYSKWERXRRAS-UHFFFAOYSA-N
MW364.43 g/mol
LogP5.11
Rot. Bonds1

About 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile

7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile (PubChem CID 170251676) has the molecular formula C24H18N3O+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
PubChem CID170251676
Molecular FormulaC24H18N3O+
Molecular Weight364.43 g/mol
Exact Mass364.14
IUPAC Name7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2c(oc3cc(C#N)ccc32)c(-c2c3ccccc3nc[n+]2C)c1C
InChIInChI=1S/C24H18N3O/c1-14-10-19-17-9-8-16(12-25)11-21(17)28-24(19)22(15(14)2)23-18-6-4-5-7-20(18)26-13-27(23)3/h4-11,13H,1-3H3/q+1
InChIKeyPQSYSKWERXRRAS-UHFFFAOYSA-N
XLogP5.11
TPSA53.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.11
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

6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
CID 158362953
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637974
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155638317
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile (CID 170251676) is 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile is Cc1cc2c(oc3cc(C#N)ccc32)c(-c2c3ccccc3nc[n+]2C)c1C.
What is the InChIKey of 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile?
The InChIKey is PQSYSKWERXRRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N3O/c1-14-10-19-17-9-8-16(12-25)11-21(17)28-24(19)22(15(14)2)23-18-6-4-5-7-20(18)26-13-27(23)3/h4-11,13H,1-3H3/q+1.
What are the key properties of 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile?
7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 170251676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).