1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C47H24BF20NOS — CID 139740193

IUPAC1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(S)CCC=Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C23H23NOS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(26)9-5-8-14-22-21-13-7-6-10-19(21)15-16-24(22)17-23(25)20-11-3-2-4-12-20/h;2-4,6-8,10-16,18H,5,9,17H2,1H3/q-1;/p+1
InChIKeyLPSNWIYEEQMEDN-UHFFFAOYSA-O
MW1041.55 g/mol
LogP10.97
Rot. Bonds11

About 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740193) has the molecular formula C47H24BF20NOS and a molecular weight of 1041.55 g/mol. Its IUPAC name is 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139740193
Molecular FormulaC47H24BF20NOS
Molecular Weight1041.55 g/mol
Exact Mass1041.14
IUPAC Name1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(S)CCC=Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C23H23NOS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(26)9-5-8-14-22-21-13-7-6-10-19(21)15-16-24(22)17-23(25)20-11-3-2-4-12-20/h;2-4,6-8,10-16,18H,5,9,17H2,1H3/q-1;/p+1
InChIKeyLPSNWIYEEQMEDN-UHFFFAOYSA-O
XLogP10.97
TPSA20.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.55
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740193) is 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(S)CCC=Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is LPSNWIYEEQMEDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C23H23NOS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(26)9-5-8-14-22-21-13-7-6-10-19(21)15-16-24(22)17-23(25)20-11-3-2-4-12-20/h;2-4,6-8,10-16,18H,5,9,17H2,1H3/q-1;/p+1.
What are the key properties of 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1041.55 g/mol, XLogP of 10.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[1-(5-sulfanylhex-1-enyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).