2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H12BF20NOS — CID 139742828

IUPAC2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(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.Sc1ccccc1O[n+]1cccc2ccccc21
InChIInChI=1S/C24BF20.C15H11NOS/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;18-15-10-4-3-9-14(15)17-16-11-5-7-12-6-1-2-8-13(12)16/h;1-11H/q-1;/p+1
InChIKeyVFEDBJFKHQKRKG-UHFFFAOYSA-O
MW933.37 g/mol
LogP9.10
Rot. Bonds6

About 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742828) has the molecular formula C39H12BF20NOS and a molecular weight of 933.37 g/mol. Its IUPAC name is 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139742828
Molecular FormulaC39H12BF20NOS
Molecular Weight933.37 g/mol
Exact Mass933.04
IUPAC Name2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(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.Sc1ccccc1O[n+]1cccc2ccccc21
InChIInChI=1S/C24BF20.C15H11NOS/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;18-15-10-4-3-9-14(15)17-16-11-5-7-12-6-1-2-8-13(12)16/h;1-11H/q-1;/p+1
InChIKeyVFEDBJFKHQKRKG-UHFFFAOYSA-O
XLogP9.10
TPSA13.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.37
LogP ≤ 59.10
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 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742828) is 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.Sc1ccccc1O[n+]1cccc2ccccc21.
What is the InChIKey of 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is VFEDBJFKHQKRKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C15H11NOS/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;18-15-10-4-3-9-14(15)17-16-11-5-7-12-6-1-2-8-13(12)16/h;1-11H/q-1;/p+1.
What are the key properties of 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 933.37 g/mol, XLogP of 9.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-1-ium-1-yloxybenzenethiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).