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

C22H22BN4O+ — CID 160901494

IUPAC4,11-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
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)cc(N2C=c3oc4nc(C)ccc4c3=CB2C)[n+]1C
InChIInChI=1S/C22H22BN4O/c1-15-10-11-18-19-12-23(3)27(13-20(19)28-22(18)24-15)21-14-26(16(2)25(21)4)17-8-6-5-7-9-17/h5-14H,1-4H3/q+1/i2D3
InChIKeyTZAHGBSZVCWKOA-BMSJAHLVSA-N
MW372.28 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 160901494) has the molecular formula C22H22BN4O+ and a molecular weight of 372.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,11-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
PubChem CID160901494
Molecular FormulaC22H22BN4O+
Molecular Weight372.28 g/mol
Exact Mass372.21
IUPAC Name4,11-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
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)cc(N2C=c3oc4nc(C)ccc4c3=CB2C)[n+]1C
InChIInChI=1S/C22H22BN4O/c1-15-10-11-18-19-12-23(3)27(13-20(19)28-22(18)24-15)21-14-26(16(2)25(21)4)17-8-6-5-7-9-17/h5-14H,1-4H3/q+1/i2D3
InChIKeyTZAHGBSZVCWKOA-BMSJAHLVSA-N
XLogP2.26
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[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 with MolForge

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Related Compounds

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
3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-5,11-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-[1]benzofuro[3,2-d]azaborinine;2-methyl-3-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[3,2-d]azaborinine
CID 158027843
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
15,21-diphenyl-9-(trideuteriomethyl)-6-oxa-8,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22,24,26-dodecaene
CID 164806676
2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
CID 147040504
5-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-6-methylindolo[2,3-b]indole
CID 149381737
3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 148580754
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
9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159001297
2-methyl-8-(1-phenylimidazo[4,5-b]pyridin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164825326
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
2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 138486753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1n(-c2ccccc2)cc(N2C=c3oc4nc(C)ccc4c3=CB2C)[n+]1C.
What is the InChIKey of 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?
The InChIKey is TZAHGBSZVCWKOA-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H22BN4O/c1-15-10-11-18-19-12-23(3)27(13-20(19)28-22(18)24-15)21-14-26(16(2)25(21)4)17-8-6-5-7-9-17/h5-14H,1-4H3/q+1/i2D3.
What are the key properties of 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?
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 has a molecular weight of 372.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).