3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene

C22H18BN3+2 — CID 159195109

IUPAC3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene
SMILESC[n+]1cccc2c1B1c3c(cccc3-c3cccc4nc[n+](C)c1c34)C2
InChIInChI=1S/C22H18BN3/c1-25-11-5-7-15-12-14-6-3-9-17-16-8-4-10-18-19(16)22(26(2)13-24-18)23(20(14)17)21(15)25/h3-11,13H,12H2,1-2H3/q+2
InChIKeyPQUIWLIUZSJHPY-UHFFFAOYSA-N
MW335.22 g/mol
LogP0.28
Rot. Bonds

About 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene

3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene (PubChem CID 159195109) has the molecular formula C22H18BN3+2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene.

Molecular Properties

Compound Name3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene
PubChem CID159195109
Molecular FormulaC22H18BN3+2
Molecular Weight335.22 g/mol
Exact Mass335.16
IUPAC Name3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene
SMILESC[n+]1cccc2c1B1c3c(cccc3-c3cccc4nc[n+](C)c1c34)C2
InChIInChI=1S/C22H18BN3/c1-25-11-5-7-15-12-14-6-3-9-17-16-8-4-10-18-19(16)22(26(2)13-24-18)23(20(14)17)21(15)25/h3-11,13H,12H2,1-2H3/q+2
InChIKeyPQUIWLIUZSJHPY-UHFFFAOYSA-N
XLogP0.28
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 50.28
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'}

Analyze 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene with MolForge

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Related Compounds

3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 158428268
3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 159598076
3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 159775277
3,18-dimethyl-2,5-diaza-18-azonia-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-3,5,8,10,12(20),14(19),15,17-octaene
CID 157158154
1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102347214
2,10-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
CID 158524295
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane
CID 160955410
7-oxa-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one
CID 121217424
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium
CID 59731687
3,19-dimethyl-8-phenyl-14-oxa-8,10-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 161075009

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene?
The IUPAC name of 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene (CID 159195109) is 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene.
What is the SMILES notation for 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene?
The canonical SMILES for 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene is C[n+]1cccc2c1B1c3c(cccc3-c3cccc4nc[n+](C)c1c34)C2.
What is the InChIKey of 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene?
The InChIKey is PQUIWLIUZSJHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BN3/c1-25-11-5-7-15-12-14-6-3-9-17-16-8-4-10-18-19(16)22(26(2)13-24-18)23(20(14)17)21(15)25/h3-11,13H,12H2,1-2H3/q+2.
What are the key properties of 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene?
3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene has a molecular weight of 335.22 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dimethyl-19-aza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9(23),10,12,14(24),15,17,19,21-undecaene is sourced from PubChem (CID 159195109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).