7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile

C33H27N2O+ — CID 162505747

IUPAC7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)cc(C#N)cc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C33H27N2O/c1-20(2)24-11-13-26-25(18-24)14-15-35(4)31(26)30-21(3)10-12-27-29-17-22(19-34)16-28(32(29)36-33(27)30)23-8-6-5-7-9-23/h5-18,20H,1-4H3/q+1
InChIKeyMGFKFMQQHFGDOO-UHFFFAOYSA-N
MW467.59 g/mol
LogP8.20
Rot. Bonds3

About 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile

7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile (PubChem CID 162505747) has the molecular formula C33H27N2O+ and a molecular weight of 467.59 g/mol. Its IUPAC name is 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
PubChem CID162505747
Molecular FormulaC33H27N2O+
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)cc(C#N)cc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C33H27N2O/c1-20(2)24-11-13-26-25(18-24)14-15-35(4)31(26)30-21(3)10-12-27-29-17-22(19-34)16-28(32(29)36-33(27)30)23-8-6-5-7-9-23/h5-18,20H,1-4H3/q+1
InChIKeyMGFKFMQQHFGDOO-UHFFFAOYSA-N
XLogP8.20
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 58.20
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

2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 162505753
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
CID 158897566
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
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283148
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile (CID 162505747) is 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile is Cc1ccc2c(oc3c(-c4ccccc4)cc(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)-4-phenyldibenzofuran-2-carbonitrile?
The InChIKey is MGFKFMQQHFGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N2O/c1-20(2)24-11-13-26-25(18-24)14-15-35(4)31(26)30-21(3)10-12-27-29-17-22(19-34)16-28(32(29)36-33(27)30)23-8-6-5-7-9-23/h5-18,20H,1-4H3/q+1.
What are the key properties of 7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile?
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile has a molecular weight of 467.59 g/mol, XLogP of 8.20, 3 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)-4-phenyldibenzofuran-2-carbonitrile is sourced from PubChem (CID 162505747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).