5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)

C18H16F6N2O6S2 — CID 139070424

IUPAC5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)
SMILESCc1ccc2ccc3ccc(C)[n+]4c3c2[n+]1CC4.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16N2.2CHF3O3S/c1-11-3-5-13-7-8-14-6-4-12(2)18-10-9-17(11)15(13)16(14)18;2*2-1(3,4)8(5,6)7/h3-8H,9-10H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLBFWQWUGVCKUGC-UHFFFAOYSA-L
MW534.46 g/mol
LogP2.30
Rot. Bonds

About 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)

5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) (PubChem CID 139070424) has the molecular formula C18H16F6N2O6S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)
PubChem CID139070424
Molecular FormulaC18H16F6N2O6S2
Molecular Weight534.46 g/mol
Exact Mass534.04
IUPAC Name5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)
SMILESCc1ccc2ccc3ccc(C)[n+]4c3c2[n+]1CC4.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H16N2.2CHF3O3S/c1-11-3-5-13-7-8-14-6-4-12(2)18-10-9-17(11)15(13)16(14)18;2*2-1(3,4)8(5,6)7/h3-8H,9-10H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyLBFWQWUGVCKUGC-UHFFFAOYSA-L
XLogP2.30
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

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5-Methyl-10-propylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10574333
10-Ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10597676
5-Methyl-10-prop-2-enylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10598308
10-Butyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10836750
2,9-Bis(trifluoromethyl)-1,10-phenanthroline
CID 10425866
10-Methyl-9-phenyl-acridinium trifluoromethanesulphonate
CID 13416664
Silver;bis(1,10-phenanthroline);trifluoromethanesulfonate
CID 15843295
5,6-Dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinediium
CID 722265
1-Methyl-1,10-phenanthrolin-1-ium methanesulfonate
CID 382323
1,2,7,8-Tetramethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
CID 11534204
9-Benzyl-10-methylacridinium trifluoromethanesulfonate
CID 129831177

Frequently Asked Questions

What is the IUPAC name of 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) (CID 139070424) is 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) is Cc1ccc2ccc3ccc(C)[n+]4c3c2[n+]1CC4.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)?
The InChIKey is LBFWQWUGVCKUGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H16N2.2CHF3O3S/c1-11-3-5-13-7-8-14-6-4-12(2)18-10-9-17(11)15(13)16(14)18;2*2-1(3,4)8(5,6)7/h3-8H,9-10H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate)?
5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) has a molecular weight of 534.46 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dimethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139070424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).