12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene

C19H16BN2O+ — CID 156623220

IUPAC12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
SMILESCc1cccc2c1N1B(O2)c2ccccc2-c2ccc[n+](C)c21
InChIInChI=1S/C19H16BN2O/c1-13-7-5-11-17-18(13)22-19-15(9-6-12-21(19)2)14-8-3-4-10-16(14)20(22)23-17/h3-12H,1-2H3/q+1
InChIKeyYQSLVJJAOOGHRF-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.73
Rot. Bonds

About 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene

12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene (PubChem CID 156623220) has the molecular formula C19H16BN2O+ and a molecular weight of 299.16 g/mol. Its IUPAC name is 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
PubChem CID156623220
Molecular FormulaC19H16BN2O+
Molecular Weight299.16 g/mol
Exact Mass299.14
IUPAC Name12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
SMILESCc1cccc2c1N1B(O2)c2ccccc2-c2ccc[n+](C)c21
InChIInChI=1S/C19H16BN2O/c1-13-7-5-11-17-18(13)22-19-15(9-6-12-21(19)2)14-8-3-4-10-16(14)20(22)23-17/h3-12H,1-2H3/q+1
InChIKeyYQSLVJJAOOGHRF-UHFFFAOYSA-N
XLogP2.73
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.73
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 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene with MolForge

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Related Compounds

4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
CID 166020272
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 158880218
10-bromo-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156665746
2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 156667397
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
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
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-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
CID 166020341
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990
2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 167400618
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156665748

Frequently Asked Questions

What is the IUPAC name of 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The IUPAC name of 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene (CID 156623220) is 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene is Cc1cccc2c1N1B(O2)c2ccccc2-c2ccc[n+](C)c21.
What is the InChIKey of 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
The InChIKey is YQSLVJJAOOGHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BN2O/c1-13-7-5-11-17-18(13)22-19-15(9-6-12-21(19)2)14-8-3-4-10-16(14)20(22)23-17/h3-12H,1-2H3/q+1.
What are the key properties of 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene?
12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene has a molecular weight of 299.16 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 156623220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).