1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium

C33H33B2N2+ — CID 153276276

IUPAC1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(-n1ccc[n+]1C)c2C
InChIInChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)31(22)34-27-16-7-8-17-28(27)35(32-24(3)14-10-15-25(32)4)33-26(5)30(19-18-29(33)34)37-21-11-20-36(37)6/h7-21H,1-6H3/q+1
InChIKeyYFXNPWGVCGOVHP-UHFFFAOYSA-N
MW479.27 g/mol
LogP2.19
Rot. Bonds3

About 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium

1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium (PubChem CID 153276276) has the molecular formula C33H33B2N2+ and a molecular weight of 479.27 g/mol. Its IUPAC name is 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium.

Molecular Properties

Compound Name1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
PubChem CID153276276
Molecular FormulaC33H33B2N2+
Molecular Weight479.27 g/mol
Exact Mass479.28
IUPAC Name1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(-n1ccc[n+]1C)c2C
InChIInChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)31(22)34-27-16-7-8-17-28(27)35(32-24(3)14-10-15-25(32)4)33-26(5)30(19-18-29(33)34)37-21-11-20-36(37)6/h7-21H,1-6H3/q+1
InChIKeyYFXNPWGVCGOVHP-UHFFFAOYSA-N
XLogP2.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
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-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
CID 159556617
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole
CID 153276187
3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
CID 149058186
2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276432
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
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276394
(2R)-1-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-1,2-dimethyl-3-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-2H-imidazole;ethane
CID 158909155
2-methyl-3-(2-methylpyrazol-2-ium-1-yl)pyridine
CID 123148844
12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione
CID 166006971
1,2-dimethyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
CID 170150348

Frequently Asked Questions

What is the IUPAC name of 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium?
The IUPAC name of 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium (CID 153276276) is 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium.
What is the SMILES notation for 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium?
The canonical SMILES for 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium is Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(-n1ccc[n+]1C)c2C.
What is the InChIKey of 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium?
The InChIKey is YFXNPWGVCGOVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33B2N2/c1-22-12-9-13-23(2)31(22)34-27-16-7-8-17-28(27)35(32-24(3)14-10-15-25(32)4)33-26(5)30(19-18-29(33)34)37-21-11-20-36(37)6/h7-21H,1-6H3/q+1.
What are the key properties of 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium?
1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium has a molecular weight of 479.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium is sourced from PubChem (CID 153276276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).