9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole

C37H29N2O+ — CID 171458896

IUPAC9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
SMILESCc1ccc2c(c1)c(-n1c3ccccc3c3ccccc31)cc(-c1c(C)c(C)cc3c1oc1ccccc13)[n+]2C
InChIInChI=1S/C37H29N2O/c1-22-17-18-30-29(19-22)33(39-31-14-8-5-11-25(31)26-12-6-9-15-32(26)39)21-34(38(30)4)36-24(3)23(2)20-28-27-13-7-10-16-35(27)40-37(28)36/h5-21H,1-4H3/q+1
InChIKeyRIZXOZVLZPYAFE-UHFFFAOYSA-N
MW517.65 g/mol
LogP9.25
Rot. Bonds2

About 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole

9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole (PubChem CID 171458896) has the molecular formula C37H29N2O+ and a molecular weight of 517.65 g/mol. Its IUPAC name is 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole.

Molecular Properties

Compound Name9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
PubChem CID171458896
Molecular FormulaC37H29N2O+
Molecular Weight517.65 g/mol
Exact Mass517.23
IUPAC Name9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
SMILESCc1ccc2c(c1)c(-n1c3ccccc3c3ccccc31)cc(-c1c(C)c(C)cc3c1oc1ccccc13)[n+]2C
InChIInChI=1S/C37H29N2O/c1-22-17-18-30-29(19-22)33(39-31-14-8-5-11-25(31)26-12-6-9-15-32(26)39)21-34(38(30)4)36-24(3)23(2)20-28-27-13-7-10-16-35(27)40-37(28)36/h5-21H,1-4H3/q+1
InChIKeyRIZXOZVLZPYAFE-UHFFFAOYSA-N
XLogP9.25
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium-4-yl]-trimethylsilane
CID 164807728
[1,6-dimethyl-2-(2-methyldibenzofuran-3-yl)quinolin-1-ium-4-yl]-trimethylsilane;[1,6-dimethyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-4-yl]-trimethylsilane;[1,6-dimethyl-2-(2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridin-8-yl)quinolin-1-ium-4-yl]-trimethylsilane
CID 163587086
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
[1,7-dimethyl-2-[3-methyl-2-(trideuteriomethyl)dibenzofuran-4-yl]quinolin-1-ium-6-yl]-trimethylsilane
CID 163479043
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
trimethyl-[9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-4-yl]carbazol-2-yl]germane
CID 171459403
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
9-dibenzofuran-2-yl-3-methylcarbazole
CID 90211137
3-carbazol-9-yl-2-(3-methyldibenzofuran-4-yl)aniline
CID 155237333

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole?
The IUPAC name of 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole (CID 171458896) is 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole.
What is the SMILES notation for 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole?
The canonical SMILES for 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole is Cc1ccc2c(c1)c(-n1c3ccccc3c3ccccc31)cc(-c1c(C)c(C)cc3c1oc1ccccc13)[n+]2C.
What is the InChIKey of 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole?
The InChIKey is RIZXOZVLZPYAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N2O/c1-22-17-18-30-29(19-22)33(39-31-14-8-5-11-25(31)26-12-6-9-15-32(26)39)21-34(38(30)4)36-24(3)23(2)20-28-27-13-7-10-16-35(27)40-37(28)36/h5-21H,1-4H3/q+1.
What are the key properties of 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole?
9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole has a molecular weight of 517.65 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole is sourced from PubChem (CID 171458896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).