1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate

C18H8F7NO3S — CID 139050463

IUPAC1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate
SMILESFc1c(F)c(F)c2c(c1F)c1ccccc1c1cccc[n+]12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H8F4N.CHF3O3S/c18-13-12-10-6-2-1-5-9(10)11-7-3-4-8-22(11)17(12)16(21)15(20)14(13)19;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeySRUXKMQBNMUPIG-UHFFFAOYSA-M
MW451.32 g/mol
LogP4.34
Rot. Bonds

About 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate

1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate (PubChem CID 139050463) has the molecular formula C18H8F7NO3S and a molecular weight of 451.32 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate
PubChem CID139050463
Molecular FormulaC18H8F7NO3S
Molecular Weight451.32 g/mol
Exact Mass451.01
IUPAC Name1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate
SMILESFc1c(F)c(F)c2c(c1F)c1ccccc1c1cccc[n+]12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H8F4N.CHF3O3S/c18-13-12-10-6-2-1-5-9(10)11-7-3-4-8-22(11)17(12)16(21)15(20)14(13)19;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeySRUXKMQBNMUPIG-UHFFFAOYSA-M
XLogP4.34
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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'}

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Related Compounds

Phenanthridine
CID 9189
2-Isoquinolin-3-ylquinoline
CID 620696
1,1''-(Hexane-1,6-diyl)diquinolinium iodide
CID 11180907
3-(3,5-Difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline
CID 25167715
3-(3,4-Difluorophenyl)sulfonyl-7-fluoro-4-(4-fluorophenyl)quinoline
CID 25167856
3-[(3,5-Difluorophenyl)sulfonyl]-7-fluoro-4-(4-fluorophenyl)quinoline
CID 25168801
4-(4''-Fluoro-3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887891
4-(2'',4''-Difluoro-5''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887924
Qiemztyffiserp-uhfffaoysa-
CID 10508981
Quinoline, sulfate (2:1)
CID 85842256
Protoberberine
CID 114943
4-[2-(2-Fluorophenyl)ethenyl]-1-methylquinolin-1-ium
CID 753601

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate (CID 139050463) is 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate is Fc1c(F)c(F)c2c(c1F)c1ccccc1c1cccc[n+]12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate?
The InChIKey is SRUXKMQBNMUPIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H8F4N.CHF3O3S/c18-13-12-10-6-2-1-5-9(10)11-7-3-4-8-22(11)17(12)16(21)15(20)14(13)19;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate?
1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate has a molecular weight of 451.32 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139050463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).