3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate

C22H18B2F8N2 — CID 11533154

IUPAC3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
SMILESCc1cc2c[n+]3ccccc3c(C)c2c2cc3cccc[n+]3cc12.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C22H18N2.2BF4/c1-15-11-17-13-24-10-6-4-8-21(24)16(2)22(17)19-12-18-7-3-5-9-23(18)14-20(15)19;2*2-1(3,4)5/h3-14H,1-2H3;;/q+2;2*-1
InChIKeyACWWQQJNVQMTPY-UHFFFAOYSA-N
MW484.01 g/mol
LogP6.69
Rot. Bonds

About 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate

3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate (PubChem CID 11533154) has the molecular formula C22H18B2F8N2 and a molecular weight of 484.01 g/mol. Its IUPAC name is 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate.

Molecular Properties

Compound Name3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
PubChem CID11533154
Molecular FormulaC22H18B2F8N2
Molecular Weight484.01 g/mol
Exact Mass484.15
IUPAC Name3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
SMILESCc1cc2c[n+]3ccccc3c(C)c2c2cc3cccc[n+]3cc12.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C22H18N2.2BF4/c1-15-11-17-13-24-10-6-4-8-21(24)16(2)22(17)19-12-18-7-3-5-9-23(18)14-20(15)19;2*2-1(3,4)5/h3-14H,1-2H3;;/q+2;2*-1
InChIKeyACWWQQJNVQMTPY-UHFFFAOYSA-N
XLogP6.69
TPSA8.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.01
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate with MolForge

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Related Compounds

4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
CID 54611068
8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide
CID 159315408
N,N-diethylbenzo[b]quinolizin-5-ium-9-amine
CID 86257731
10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
CID 19047502
benzo[b]quinolizin-5-ium-8,9,10-triol bromide
CID 157337044
9-methylsulfanylbenzo[b]quinolizin-5-ium
CID 86257755
10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
CID 160867813
benzo[b]quinolizin-5-ium-8-amine
CID 15509758
1-methylquinolizin-5-ium
CID 54492614
N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine
CID 86257749
6-methylbenzo[b]quinolizin-5-ium hexafluorophosphate
CID 19381116
quinolizin-5-ium chloride
CID 19353587

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate?
The IUPAC name of 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate (CID 11533154) is 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate.
What is the SMILES notation for 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate?
The canonical SMILES for 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate is Cc1cc2c[n+]3ccccc3c(C)c2c2cc3cccc[n+]3cc12.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate?
The InChIKey is ACWWQQJNVQMTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2.2BF4/c1-15-11-17-13-24-10-6-4-8-21(24)16(2)22(17)19-12-18-7-3-5-9-23(18)14-20(15)19;2*2-1(3,4)5/h3-14H,1-2H3;;/q+2;2*-1.
What are the key properties of 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate?
3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate has a molecular weight of 484.01 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate is sourced from PubChem (CID 11533154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).