4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

C24H23BN3O+ — CID 158066314

IUPAC4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
SMILES[2H]C([2H])([2H])c1c[n+](C)c(N2B(C)c3oc4ncccc4c3C=C2C)cc1-c1ccccc1
InChIInChI=1S/C24H23BN3O/c1-16-15-27(4)22(14-20(16)18-9-6-5-7-10-18)28-17(2)13-21-19-11-8-12-26-24(19)29-23(21)25(28)3/h5-15H,1-4H3/q+1/i1D3
InChIKeyMPLAXMSGMOLCDL-FIBGUPNXSA-N
MW383.30 g/mol
LogP4.34
Rot. Bonds3

About 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (PubChem CID 158066314) has the molecular formula C24H23BN3O+ and a molecular weight of 383.30 g/mol. Its IUPAC name is 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.

Molecular Properties

Compound Name4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
PubChem CID158066314
Molecular FormulaC24H23BN3O+
Molecular Weight383.30 g/mol
Exact Mass383.21
IUPAC Name4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
SMILES[2H]C([2H])([2H])c1c[n+](C)c(N2B(C)c3oc4ncccc4c3C=C2C)cc1-c1ccccc1
InChIInChI=1S/C24H23BN3O/c1-16-15-27(4)22(14-20(16)18-9-6-5-7-10-18)28-17(2)13-21-19-11-8-12-26-24(19)29-23(21)25(28)3/h5-15H,1-4H3/q+1/i1D3
InChIKeyMPLAXMSGMOLCDL-FIBGUPNXSA-N
XLogP4.34
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene with MolForge

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Related Compounds

5,11-dimethyl-6-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 159282180
2-(1,4-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;2-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-[1]benzofuro[3,2-c]azaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]azaborinine
CID 161380681
6-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-methyl-3-(trideuteriomethyl)-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 159560978
4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-3-methyl-11-(trideuteriomethyl)-8-oxa-4,10-diaza-3-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
CID 162247551
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline
CID 159392134
2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 158385452
4,11-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 158457599
2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 166043800
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 158921325
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The IUPAC name of 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (CID 158066314) is 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.
What is the SMILES notation for 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The canonical SMILES for 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is [2H]C([2H])([2H])c1c[n+](C)c(N2B(C)c3oc4ncccc4c3C=C2C)cc1-c1ccccc1.
What is the InChIKey of 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The InChIKey is MPLAXMSGMOLCDL-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H23BN3O/c1-16-15-27(4)22(14-20(16)18-9-6-5-7-10-18)28-17(2)13-21-19-11-8-12-26-24(19)29-23(21)25(28)3/h5-15H,1-4H3/q+1/i1D3.
What are the key properties of 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene has a molecular weight of 383.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is sourced from PubChem (CID 158066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).