5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine

C24H29BN3+ — CID 171747212

IUPAC5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine
SMILESCB1N(C)c2ccccc2-c2ccccc2N1c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H29BN3/c1-24(2,3)18-15-16-26(5)23(17-18)28-22-14-10-8-12-20(22)19-11-7-9-13-21(19)27(6)25(28)4/h7-17H,1-6H3/q+1
InChIKeyIQUANPQBVFVUEW-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.18
Rot. Bonds1

About 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine

5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine (PubChem CID 171747212) has the molecular formula C24H29BN3+ and a molecular weight of 370.33 g/mol. Its IUPAC name is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine.

Molecular Properties

Compound Name5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine
PubChem CID171747212
Molecular FormulaC24H29BN3+
Molecular Weight370.33 g/mol
Exact Mass370.24
IUPAC Name5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine
SMILESCB1N(C)c2ccccc2-c2ccccc2N1c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H29BN3/c1-24(2,3)18-15-16-26(5)23(17-18)28-22-14-10-8-12-20(22)19-11-7-9-13-21(19)27(6)25(28)4/h7-17H,1-6H3/q+1
InChIKeyIQUANPQBVFVUEW-UHFFFAOYSA-N
XLogP5.18
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine with MolForge

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Related Compounds

4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 157354574
19-methyl-21-(1,4,5-trimethylpyridin-1-ium-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 160579543
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
CID 176845147
18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
CID 166589311
2,10-ditert-butyltetraphenylene
CID 159208403
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 165150152
2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 123437847

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine?
The IUPAC name of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine (CID 171747212) is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine.
What is the SMILES notation for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine?
The canonical SMILES for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine is CB1N(C)c2ccccc2-c2ccccc2N1c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine?
The InChIKey is IQUANPQBVFVUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BN3/c1-24(2,3)18-15-16-26(5)23(17-18)28-22-14-10-8-12-20(22)19-11-7-9-13-21(19)27(6)25(28)4/h7-17H,1-6H3/q+1.
What are the key properties of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine?
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine has a molecular weight of 370.33 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine is sourced from PubChem (CID 171747212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).