2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium

C32H28NO+ — CID 167357976

IUPAC2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C32H28NO/c1-20(2)23-14-16-25-24(19-23)17-18-33(4)30(25)29-21(3)13-15-28-27-12-8-11-26(31(27)34-32(28)29)22-9-6-5-7-10-22/h5-20H,1-4H3/q+1
InChIKeyDIDNVNRJJXWPQA-UHFFFAOYSA-N
MW442.58 g/mol
LogP8.33
Rot. Bonds3

About 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium

2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium (PubChem CID 167357976) has the molecular formula C32H28NO+ and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
PubChem CID167357976
Molecular FormulaC32H28NO+
Molecular Weight442.58 g/mol
Exact Mass442.22
IUPAC Name2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C32H28NO/c1-20(2)23-14-16-25-24(19-23)17-18-33(4)30(25)29-21(3)13-15-28-27-12-8-11-26(31(27)34-32(28)29)22-9-6-5-7-10-22/h5-20H,1-4H3/q+1
InChIKeyDIDNVNRJJXWPQA-UHFFFAOYSA-N
XLogP8.33
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-4-phenyldibenzofuran-2-carbonitrile
CID 162505747
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium
CID 158897566
4-phenyl-6-[4-(4-propan-2-ylphenyl)phenyl]dibenzofuran
CID 67964041
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
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
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
6-(2-deuteriopropan-2-yl)-2-methyl-1-[9-methyl-8-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-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;2-methyl-1-[9-methyl-8-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
CID 158897567
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium (CID 167357976) is 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium is Cc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is DIDNVNRJJXWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO/c1-20(2)23-14-16-25-24(19-23)17-18-33(4)30(25)29-21(3)13-15-28-27-12-8-11-26(31(27)34-32(28)29)22-9-6-5-7-10-22/h5-20H,1-4H3/q+1.
What are the key properties of 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium?
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 442.58 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 167357976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).