5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene

C22H25BN3+ — CID 166589203

IUPAC5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene
SMILESCc1cccc2c1-c1n(C)cc[n+]1B1CCC(C)(C)c3ccccc3N12
InChIInChI=1S/C22H25BN3/c1-16-8-7-11-19-20(16)21-24(4)14-15-25(21)23-13-12-22(2,3)17-9-5-6-10-18(17)26(19)23/h5-11,14-15H,12-13H2,1-4H3/q+1
InChIKeyVOUHSFHQYKVCJR-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.46
Rot. Bonds

About 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene

5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene (PubChem CID 166589203) has the molecular formula C22H25BN3+ and a molecular weight of 342.28 g/mol. Its IUPAC name is 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene.

Molecular Properties

Compound Name5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene
PubChem CID166589203
Molecular FormulaC22H25BN3+
Molecular Weight342.28 g/mol
Exact Mass342.21
IUPAC Name5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene
SMILESCc1cccc2c1-c1n(C)cc[n+]1B1CCC(C)(C)c3ccccc3N12
InChIInChI=1S/C22H25BN3/c1-16-8-7-11-19-20(16)21-24(4)14-15-25(21)23-13-12-22(2,3)17-9-5-6-10-18(17)26(19)23/h5-11,14-15H,12-13H2,1-4H3/q+1
InChIKeyVOUHSFHQYKVCJR-UHFFFAOYSA-N
XLogP4.46
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene with MolForge

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Related Compounds

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CID 166589253
14,20,23-trimethyl-1,20-diaza-17-azonia-16-borahexacyclo[14.11.0.02,7.010,15.017,21.022,27]heptacosa-2,4,6,10,12,14,17(21),18,22,24,26-undecaene
CID 166589316
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 155791450
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 167354028
1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 166589230
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1,4,4-trimethyl-3H-quinolin-2-one
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1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide
CID 101002185
6-methyl-5-(2,2,6,6-tetramethylpiperidin-1-yl)-1,6-diaza-4-azonia-5-boratetracyclo[9.2.1.04,13.07,12]tetradeca-2,4(13),7,9,11-pentaene
CID 157090551
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CID 72663407
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CID 167020051

Frequently Asked Questions

What is the IUPAC name of 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene?
The IUPAC name of 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene (CID 166589203) is 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene.
What is the SMILES notation for 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene?
The canonical SMILES for 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene is Cc1cccc2c1-c1n(C)cc[n+]1B1CCC(C)(C)c3ccccc3N12.
What is the InChIKey of 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene?
The InChIKey is VOUHSFHQYKVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN3/c1-16-8-7-11-19-20(16)21-24(4)14-15-25(21)23-13-12-22(2,3)17-9-5-6-10-18(17)26(19)23/h5-11,14-15H,12-13H2,1-4H3/q+1.
What are the key properties of 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene?
5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene has a molecular weight of 342.28 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,20,20-tetramethyl-5,13-diaza-2-azonia-1-borapentacyclo[11.9.0.02,6.07,12.014,19]docosa-2(6),3,7,9,11,14,16,18-octaene is sourced from PubChem (CID 166589203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).