6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)

C20H20F6N2O6S2 — CID 11534204

IUPAC6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)
SMILESCc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)CC2)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20N2.2CHF3O3S/c1-11-9-19-7-8-20-10-12(2)14(4)16-6-5-15(13(11)3)17(19)18(16)20;2*2-1(3,4)8(5,6)7/h5-6,9-10H,7-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyTYMRAXBXBCNGPS-UHFFFAOYSA-L
MW562.51 g/mol
LogP2.92
Rot. Bonds

About 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)

6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) (PubChem CID 11534204) has the molecular formula C20H20F6N2O6S2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)
PubChem CID11534204
Molecular FormulaC20H20F6N2O6S2
Molecular Weight562.51 g/mol
Exact Mass562.07
IUPAC Name6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)
SMILESCc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)CC2)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20N2.2CHF3O3S/c1-11-9-19-7-8-20-10-12(2)14(4)16-6-5-15(13(11)3)17(19)18(16)20;2*2-1(3,4)8(5,6)7/h5-6,9-10H,7-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyTYMRAXBXBCNGPS-UHFFFAOYSA-L
XLogP2.92
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 52.92
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 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,7,8-Tetramethyl-1,10-phenanthroline
CID 74265
3,8-Dimethyl-1,10-phenanthroline
CID 12987698
1,10-Phenanthroline ferrous sulfate
CID 84567
1,10-Phenanthroline, 4-methylbenzenesulfonate (1:1)
CID 175526
1,3,5,6,8-Pentamethyl-1,10-phenanthrolinium
CID 168131
1-Propyl-1,10-phenanthrolin-1-ium
CID 800959
N-[3-(8-pyridin-4-yl-1,5-naphthyridin-2-yl)phenyl]methanesulfonamide
CID 145961022
2-Methyl-1-(6-trifluoromethyl-pyridin-3-yl)-1,4-dihydro-2H-3-thia-2,4,5-triaza-phenanthrene 3,3-dioxide
CID 60164656
(1,10-Phenanthroline)(trifluoromethyl)copper(I)
CID 53341617
Smssf-0625490
CID 382324
1-Ethyl-1,10-phenanthrolin-1-ium
CID 800956
1,10-Phenanthroline, 4,7-diphenyl-, sulfate (1:1)
CID 110135

Frequently Asked Questions

What is the IUPAC name of 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) (CID 11534204) is 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) is Cc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)CC2)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)?
The InChIKey is TYMRAXBXBCNGPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N2.2CHF3O3S/c1-11-9-19-7-8-20-10-12(2)14(4)16-6-5-15(13(11)3)17(19)18(16)20;2*2-1(3,4)8(5,6)7/h5-6,9-10H,7-8H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate)?
6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) has a molecular weight of 562.51 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,12,13-tetramethyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11534204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).