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

C24H23BN3O+ — CID 158457599

IUPAC4,11-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
SMILES[2H]C([2H])([2H])c1c[n+](C)c(B2C=c3oc4nc(C)ccc4c3=CN2C)cc1-c1ccccc1
InChIInChI=1S/C24H23BN3O/c1-16-14-27(3)23(12-20(16)18-8-6-5-7-9-18)25-13-22-21(15-28(25)4)19-11-10-17(2)26-24(19)29-22/h5-15H,1-4H3/q+1/i1D3
InChIKeyXWIGWKDABFKBFT-FIBGUPNXSA-N
MW383.30 g/mol
LogP1.84
Rot. Bonds3

About 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

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 (PubChem CID 158457599) has the molecular formula C24H23BN3O+ and a molecular weight of 383.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,11-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
PubChem CID158457599
Molecular FormulaC24H23BN3O+
Molecular Weight383.30 g/mol
Exact Mass383.21
IUPAC Name4,11-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
SMILES[2H]C([2H])([2H])c1c[n+](C)c(B2C=c3oc4nc(C)ccc4c3=CN2C)cc1-c1ccccc1
InChIInChI=1S/C24H23BN3O/c1-16-14-27(3)23(12-20(16)18-8-6-5-7-9-18)25-13-22-21(15-28(25)4)19-11-10-17(2)26-24(19)29-22/h5-15H,1-4H3/q+1/i1D3
InChIKeyXWIGWKDABFKBFT-FIBGUPNXSA-N
XLogP1.84
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 ≤ 51.84
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 4,11-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 with MolForge

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Related Compounds

4,6-dimethyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-4,6-dimethyl-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 159153755
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
6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
CID 158246728
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
bis(2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 158739995
4,11-dimethyl-5-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 160901494
4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-11-(trideuteriomethyl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 158054483
5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 161043986
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
2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
CID 161327165
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1c[n+](C)c(B2C=c3oc4nc(C)ccc4c3=CN2C)cc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XWIGWKDABFKBFT-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H23BN3O/c1-16-14-27(3)23(12-20(16)18-8-6-5-7-9-18)25-13-22-21(15-28(25)4)19-11-10-17(2)26-24(19)29-22/h5-15H,1-4H3/q+1/i1D3.
What are the key properties of 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?
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 has a molecular weight of 383.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).