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

C24H23BN3O+ — CID 162247551

IUPAC4-(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
SMILES[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CN(c1cc(C)c(-c2ccccc2)c[n+]1C)B3C
InChIInChI=1S/C24H23BN3O/c1-16-14-22(27(4)15-20(16)18-8-6-5-7-9-18)28-13-12-21-23(25(28)3)19-11-10-17(2)26-24(19)29-21/h5-15H,1-4H3/q+1/i2D3
InChIKeyCWJIWVOMHJBRNR-BMSJAHLVSA-N
MW383.30 g/mol
LogP4.26
Rot. Bonds3

About 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

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 (PubChem CID 162247551) has the molecular formula C24H23BN3O+ and a molecular weight of 383.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162247551
Molecular FormulaC24H23BN3O+
Molecular Weight383.30 g/mol
Exact Mass383.21
IUPAC Name4-(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
SMILES[2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CN(c1cc(C)c(-c2ccccc2)c[n+]1C)B3C
InChIInChI=1S/C24H23BN3O/c1-16-14-22(27(4)15-20(16)18-8-6-5-7-9-18)28-13-12-21-23(25(28)3)19-11-10-17(2)26-24(19)29-21/h5-15H,1-4H3/q+1/i2D3
InChIKeyCWJIWVOMHJBRNR-BMSJAHLVSA-N
XLogP4.26
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 ≤ 54.26
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-(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 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
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
4,6-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
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
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
CID 176617876
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
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-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851
3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium
CID 172534879
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c3c(oc2n1)C=CN(c1cc(C)c(-c2ccccc2)c[n+]1C)B3C.
What is the InChIKey of 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?
The InChIKey is CWJIWVOMHJBRNR-BMSJAHLVSA-N. The full InChI is InChI=1S/C24H23BN3O/c1-16-14-22(27(4)15-20(16)18-8-6-5-7-9-18)28-13-12-21-23(25(28)3)19-11-10-17(2)26-24(19)29-21/h5-15H,1-4H3/q+1/i2D3.
What are the key properties of 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?
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 has a molecular weight of 383.30 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162247551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).