5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)

C26H26F6N2O6S2 — CID 139185714

IUPAC5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(C)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26N2.2CHF3O3S/c1-17-9-13-25-11-3-5-19-7-8-20-6-4-12-26-14-10-18(2)16-22(26)24(20)23(19)21(25)15-17;2*2-1(3,4)8(5,6)7/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFLBPNYKAPKILTD-UHFFFAOYSA-L
MW640.62 g/mol
LogP4.21
Rot. Bonds

About 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)

5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 139185714) has the molecular formula C26H26F6N2O6S2 and a molecular weight of 640.62 g/mol. Its IUPAC name is 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
PubChem CID139185714
Molecular FormulaC26H26F6N2O6S2
Molecular Weight640.62 g/mol
Exact Mass640.11
IUPAC Name5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(C)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H26N2.2CHF3O3S/c1-17-9-13-25-11-3-5-19-7-8-20-6-4-12-26-14-10-18(2)16-22(26)24(20)23(19)21(25)15-17;2*2-1(3,4)8(5,6)7/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFLBPNYKAPKILTD-UHFFFAOYSA-L
XLogP4.21
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

5,22-bis[(E)-2-(1H-indol-5-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 102004358
5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 118539935
2-methyl-10-propyl-11-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 118545985
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
12,13-dimethyl-5,18-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738817
1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonate
CID 2724575
5-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 126738773
CID 11319285
CID 11319285
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
CID 139185710
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
2-cyclopentyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943455

Frequently Asked Questions

What is the IUPAC name of 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) (CID 139185714) is 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) is Cc1cc[n+]2c(c1)-c1c(ccc3c1-c1cc(C)cc[n+]1CCC3)CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is FLBPNYKAPKILTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2.2CHF3O3S/c1-17-9-13-25-11-3-5-19-7-8-20-6-4-12-26-14-10-18(2)16-22(26)24(20)23(19)21(25)15-17;2*2-1(3,4)8(5,6)7/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)?
5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 640.62 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139185714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).