5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene

C20H29BN3+ — CID 166589253

IUPAC5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene
SMILESCc1cccc2c1-c1n(C)cc[n+]1B1CCCCC(C)(C)CCN12
InChIInChI=1S/C20H29BN3/c1-16-8-7-9-17-18(16)19-22(4)14-15-24(19)21-12-6-5-10-20(2,3)11-13-23(17)21/h7-9,14-15H,5-6,10-13H2,1-4H3/q+1
InChIKeyXXOPHCBDYBPFMZ-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.04
Rot. Bonds

About 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene

5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene (PubChem CID 166589253) has the molecular formula C20H29BN3+ and a molecular weight of 322.29 g/mol. Its IUPAC name is 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene
PubChem CID166589253
Molecular FormulaC20H29BN3+
Molecular Weight322.29 g/mol
Exact Mass322.24
IUPAC Name5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene
SMILESCc1cccc2c1-c1n(C)cc[n+]1B1CCCCC(C)(C)CCN12
InChIInChI=1S/C20H29BN3/c1-16-8-7-9-17-18(16)19-22(4)14-15-24(19)21-12-6-5-10-20(2,3)11-13-23(17)21/h7-9,14-15H,5-6,10-13H2,1-4H3/q+1
InChIKeyXXOPHCBDYBPFMZ-UHFFFAOYSA-N
XLogP4.04
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

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
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-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 167354028
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 155791450
1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 166589230
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
4-(2,3-dimethylphenyl)-1,4-diazaspiro[5.5]undecane
CID 64924817
[2-chloro-6-(4,4-dimethylazepan-1-yl)phenyl]methanamine
CID 65283852
[4-amino-1-(2,3-dimethylphenyl)piperidin-4-yl]methanol
CID 117012107
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-3-yl]methanol
CID 117019795
5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene
CID 166010734

Frequently Asked Questions

What is the IUPAC name of 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene?
The IUPAC name of 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene (CID 166589253) is 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene is Cc1cccc2c1-c1n(C)cc[n+]1B1CCCCC(C)(C)CCN12.
What is the InChIKey of 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene?
The InChIKey is XXOPHCBDYBPFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN3/c1-16-8-7-9-17-18(16)19-22(4)14-15-24(19)21-12-6-5-10-20(2,3)11-13-23(17)21/h7-9,14-15H,5-6,10-13H2,1-4H3/q+1.
What are the key properties of 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene?
5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene has a molecular weight of 322.29 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,16,16-tetramethyl-5,13-diaza-2-azonia-1-boratetracyclo[11.7.0.02,6.07,12]icosa-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 166589253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).