7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile

C27H23N2O+ — CID 170251598

IUPAC7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3ccc(C#N)cc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C27H23N2O/c1-16(2)19-7-9-21-20(14-19)11-12-29(4)26(21)25-17(3)5-8-22-23-13-18(15-28)6-10-24(23)30-27(22)25/h5-14,16H,1-4H3/q+1
InChIKeyPSYSMALERQEUSQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.53
Rot. Bonds2

About 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile

7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile (PubChem CID 170251598) has the molecular formula C27H23N2O+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
PubChem CID170251598
Molecular FormulaC27H23N2O+
Molecular Weight391.49 g/mol
Exact Mass391.18
IUPAC Name7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3ccc(C#N)cc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C27H23N2O/c1-16(2)19-7-9-21-20(14-19)11-12-29(4)26(21)25-17(3)5-8-22-23-13-18(15-28)6-10-24(23)30-27(22)25/h5-14,16H,1-4H3/q+1
InChIKeyPSYSMALERQEUSQ-UHFFFAOYSA-N
XLogP6.53
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile 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

7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
CID 162505747
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
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
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
CID 176787538
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
CID 154615324
1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 176822408
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium
CID 158897565

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile (CID 170251598) is 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile is Cc1ccc2c(oc3ccc(C#N)cc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.
What is the InChIKey of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile?
The InChIKey is PSYSMALERQEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O/c1-16(2)19-7-9-21-20(14-19)11-12-29(4)26(21)25-17(3)5-8-22-23-13-18(15-28)6-10-24(23)30-27(22)25/h5-14,16H,1-4H3/q+1.
What are the key properties of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile?
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile has a molecular weight of 391.49 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 170251598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).