1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium

C33H33B2N2+ — CID 159556617

IUPAC1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
SMILES[2H]C([2H])([2H])c1cccc(C)c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2cc(-n3ccc[n+]3C)c(C)cc21
InChIInChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)32(22)34-27-16-7-8-17-28(27)35(33-24(3)14-10-15-25(33)4)30-21-31(26(5)20-29(30)34)37-19-11-18-36(37)6/h7-21H,1-6H3/q+1/i1D3,3D3,4D3
InChIKeyNZYPMYDZBLVWGF-MXOMHCEVSA-N
MW488.32 g/mol
LogP2.19
Rot. Bonds6

About 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium

1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium (PubChem CID 159556617) has the molecular formula C33H33B2N2+ and a molecular weight of 488.32 g/mol. Its IUPAC name is 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium.

Molecular Properties

Compound Name1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
PubChem CID159556617
Molecular FormulaC33H33B2N2+
Molecular Weight488.32 g/mol
Exact Mass488.34
IUPAC Name1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
SMILES[2H]C([2H])([2H])c1cccc(C)c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2cc(-n3ccc[n+]3C)c(C)cc21
InChIInChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)32(22)34-27-16-7-8-17-28(27)35(33-24(3)14-10-15-25(33)4)30-21-31(26(5)20-29(30)34)37-19-11-18-36(37)6/h7-21H,1-6H3/q+1/i1D3,3D3,4D3
InChIKeyNZYPMYDZBLVWGF-MXOMHCEVSA-N
XLogP2.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
CID 153276276
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
CID 149058186
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276394
10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
CID 174042487
2-[5,10-bis[2,6-bis(trideuteriomethyl)phenyl]-1-methylboranthren-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 153276261
1-(7-fluoro-2-methyldibenzofuran-3-yl)-2-methylpyrazol-2-ium
CID 153464716
8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 157285672
8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine
CID 159022523
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium
CID 158895463
2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276432

Frequently Asked Questions

What is the IUPAC name of 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium?
The IUPAC name of 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium (CID 159556617) is 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium.
What is the SMILES notation for 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium?
The canonical SMILES for 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium is [2H]C([2H])([2H])c1cccc(C)c1B1c2ccccc2B(c2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])c2cc(-n3ccc[n+]3C)c(C)cc21.
What is the InChIKey of 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium?
The InChIKey is NZYPMYDZBLVWGF-MXOMHCEVSA-N. The full InChI is InChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)32(22)34-27-16-7-8-17-28(27)35(33-24(3)14-10-15-25(33)4)30-21-31(26(5)20-29(30)34)37-19-11-18-36(37)6/h7-21H,1-6H3/q+1/i1D3,3D3,4D3.
What are the key properties of 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium?
1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium has a molecular weight of 488.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium is sourced from PubChem (CID 159556617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).