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

C20H19BN2+2 — CID 158428268

IUPAC3,19-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
SMILESC[n+]1cccc2c1B1c3c(cccc3Cc3ccc[n+](C)c31)C2
InChIInChI=1S/C20H19BN2/c1-22-10-4-8-16-12-14-6-3-7-15-13-17-9-5-11-23(2)20(17)21(18(14)15)19(16)22/h3-11H,12-13H2,1-2H3/q+2
InChIKeyKNLUADPIMOEYDJ-UHFFFAOYSA-N
MW298.20 g/mol
LogP-0.34
Rot. Bonds

About 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

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 (PubChem CID 158428268) has the molecular formula C20H19BN2+2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,19-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
PubChem CID158428268
Molecular FormulaC20H19BN2+2
Molecular Weight298.20 g/mol
Exact Mass298.16
IUPAC Name3,19-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
SMILESC[n+]1cccc2c1B1c3c(cccc3Cc3ccc[n+](C)c31)C2
InChIInChI=1S/C20H19BN2/c1-22-10-4-8-16-12-14-6-3-7-15-13-17-9-5-11-23(2)20(17)21(18(14)15)19(16)22/h3-11H,12-13H2,1-2H3/q+2
InChIKeyKNLUADPIMOEYDJ-UHFFFAOYSA-N
XLogP-0.34
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane
CID 160955410
1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium
CID 13452635
12-methyl-12-azoniapentacyclo[8.6.6.03,8.011,16.017,22]docosa-3,5,7,11(16),12,14,17,19,21-nonaene
CID 102363413
5-(8-methyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 165075596
4-[3,5-bis(1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 167707338
9,10-dihydroanthracene;methanamine
CID 123513741
5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine
CID 174098122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1cccc2c1B1c3c(cccc3Cc3ccc[n+](C)c31)C2.
What is the InChIKey of 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?
The InChIKey is KNLUADPIMOEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2/c1-22-10-4-8-16-12-14-6-3-7-15-13-17-9-5-11-23(2)20(17)21(18(14)15)19(16)22/h3-11H,12-13H2,1-2H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 298.20 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).