7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium

C99H90F30N13S+7 — CID 161044945

About 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium

7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium (PubChem CID 161044945) has the molecular formula C99H90F30N13S+7 and a molecular weight of 2063.91 g/mol. Its IUPAC name is 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium.

Molecular Properties

• Compound Name: 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium
• PubChem CID: 161044945
• Molecular Formula: C99H90F30N13S+7
• Molecular Weight: 2063.91 g/mol
• Exact Mass: 2062.66
• IUPAC Name: 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium
• SMILES: CCc1c(C)c(C)c2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c(C)nc2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2c(C)n[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2nc(C)[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2c(C)n[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2nc(C)[n+]1C.CCc1c2c(F)cc(S/C(F)=C(\C)F)c(F)c2nc(C)[n+]1C
• InChI: InChI=1S/2C16H11F6N2.C15H15F4N2S.C15H17F3N.C13H14F3N2.2C12H11F4N2/c1-4-6-7-10(17)8-9(12(19)15(22)14(21)11(8)18)13(20)16(7)23-5(2)24(6)3;1-4-6-8-7(5(2)23-24(6)3)11(17)9-10(12(8)18)14(20)16(22)15(21)13(9)19;1-5-10-12-9(17)6-11(22-15(19)7(2)16)13(18)14(12)20-8(3)21(10)4;1-6-10-7(2)8(3)11-13(17)14(18)12(16)9(4)15(11)19(10)5;1-5-8-7(3)17-12-11(16)10(15)9(14)6(2)13(12)18(8)4;1-4-6-7-8(13)9(14)10(15)11(16)12(7)17-5(2)18(6)3;1-4-6-8-7(5(2)17-18(6)3)9(13)11(15)12(16)10(8)14/h2*4H2,1-3H3;6H,5H2,1-4H3;6H2,1-5H3;5H2,1-4H3;2*4H2,1-3H3/q7*+1/b;;15-7+
• InChIKey: BBPWFYRYJXEHJX-SGUIHZIESA-N
• XLogP: 23.46
• TPSA: 104.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2063.91
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium?

The IUPAC name of 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium (CID 161044945) is 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium.

What is the SMILES notation for 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium?

The canonical SMILES for 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium is CCc1c(C)c(C)c2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c(C)nc2c(F)c(F)c(F)c(C)c2[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2c(C)n[n+]1C.CCc1c2c(F)c(F)c(F)c(F)c2nc(C)[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2c(C)n[n+]1C.CCc1c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c2nc(C)[n+]1C.CCc1c2c(F)cc(S/C(F)=C(\C)F)c(F)c2nc(C)[n+]1C.

What is the InChIKey of 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium?

The InChIKey is BBPWFYRYJXEHJX-SGUIHZIESA-N. The full InChI is InChI=1S/2C16H11F6N2.C15H15F4N2S.C15H17F3N.C13H14F3N2.2C12H11F4N2/c1-4-6-7-10(17)8-9(12(19)15(22)14(21)11(8)18)13(20)16(7)23-5(2)24(6)3;1-4-6-8-7(5(2)23-24(6)3)11(17)9-10(12(8)18)14(20)16(22)15(21)13(9)19;1-5-10-12-9(17)6-11(22-15(19)7(2)16)13(18)14(12)20-8(3)21(10)4;1-6-10-7(2)8(3)11-13(17)14(18)12(16)9(4)15(11)19(10)5;1-5-8-7(3)17-12-11(16)10(15)9(14)6(2)13(12)18(8)4;1-4-6-7-8(13)9(14)10(15)11(16)12(7)17-5(2)18(6)3;1-4-6-8-7(5(2)17-18(6)3)9(13)11(15)12(16)10(8)14/h2*4H2,1-3H3;6H,5H2,1-4H3;6H2,1-5H3;5H2,1-4H3;2*4H2,1-3H3/q7*+1/b;;15-7+;;;;.

What are the key properties of 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium?

7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium has a molecular weight of 2063.91 g/mol, XLogP of 23.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-1,2-difluoroprop-1-enyl]sulfanyl-4-ethyl-5,8-difluoro-2,3-dimethylquinazolin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-5,6,7,8,9,10-hexafluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;1-ethyl-5,6,7,8-tetrafluoro-2,4-dimethylphthalazin-2-ium;4-ethyl-5,6,7,8-tetrafluoro-2,3-dimethylquinazolin-3-ium;2-ethyl-5,6,7-trifluoro-1,3,4,8-tetramethylquinolin-1-ium;2-ethyl-5,6,7-trifluoro-1,3,8-trimethylquinoxalin-1-ium is sourced from PubChem (CID 161044945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).