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

C32H28NO+ — CID 167358127

IUPAC1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H28NO/c1-20(2)27-19-29(33(4)28-16-9-8-13-24(27)28)30-21(3)17-18-26-25-15-10-14-23(31(25)34-32(26)30)22-11-6-5-7-12-22/h5-20H,1-4H3/q+1
InChIKeyCWRWSVGJGCFLMF-UHFFFAOYSA-N
MW442.58 g/mol
LogP8.33
Rot. Bonds3

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

1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium (PubChem CID 167358127) has the molecular formula C32H28NO+ and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
PubChem CID167358127
Molecular FormulaC32H28NO+
Molecular Weight442.58 g/mol
Exact Mass442.22
IUPAC Name1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H28NO/c1-20(2)27-19-29(33(4)28-16-9-8-13-24(27)28)30-21(3)17-18-26-25-15-10-14-23(31(25)34-32(26)30)22-11-6-5-7-12-22/h5-20H,1-4H3/q+1
InChIKeyCWRWSVGJGCFLMF-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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723861
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893
4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723887
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787829
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium (CID 167358127) is 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium is Cc1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The InChIKey is CWRWSVGJGCFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO/c1-20(2)27-19-29(33(4)28-16-9-8-13-24(27)28)30-21(3)17-18-26-25-15-10-14-23(31(25)34-32(26)30)22-11-6-5-7-12-22/h5-20H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-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 1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 167358127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).