2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium

C29H25BNOS+ — CID 167317432

IUPAC2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1cccc(C)c1B1c2ccccc2Sc2c1oc1c(-c3cccc[n+]3C)c(C)ccc21
InChIInChI=1S/C29H25BNOS/c1-18-15-16-21-27(25(18)23-13-7-8-17-31(23)4)32-29-28(21)33-24-14-6-5-12-22(24)30(29)26-19(2)10-9-11-20(26)3/h5-17H,1-4H3/q+1
InChIKeyWJBJSSXGEMUIGC-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.83
Rot. Bonds2

About 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167317432) has the molecular formula C29H25BNOS+ and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID167317432
Molecular FormulaC29H25BNOS+
Molecular Weight446.40 g/mol
Exact Mass446.17
IUPAC Name2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1cccc(C)c1B1c2ccccc2Sc2c1oc1c(-c3cccc[n+]3C)c(C)ccc21
InChIInChI=1S/C29H25BNOS/c1-18-15-16-21-27(25(18)23-13-7-8-17-31(23)4)32-29-28(21)33-24-14-6-5-12-22(24)30(29)26-19(2)10-9-11-20(26)3/h5-17H,1-4H3/q+1
InChIKeyWJBJSSXGEMUIGC-UHFFFAOYSA-N
XLogP4.83
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-15,21-diphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
CID 176802072
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium
CID 176802303
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051847
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium (CID 167317432) is 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium is Cc1cccc(C)c1B1c2ccccc2Sc2c1oc1c(-c3cccc[n+]3C)c(C)ccc21.
What is the InChIKey of 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is WJBJSSXGEMUIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BNOS/c1-18-15-16-21-27(25(18)23-13-7-8-17-31(23)4)32-29-28(21)33-24-14-6-5-12-22(24)30(29)26-19(2)10-9-11-20(26)3/h5-17H,1-4H3/q+1.
What are the key properties of 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 446.40 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167317432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).