anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C41H17BF20S — CID 139727455

About anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727455) has the molecular formula C41H17BF20S and a molecular weight of 932.43 g/mol. Its IUPAC name is anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727455
• Molecular Formula: C41H17BF20S
• Molecular Weight: 932.43 g/mol
• Exact Mass: 932.08
• IUPAC Name: anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[S+](C)Cc1c2ccccc2cc2ccccc12.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
• InChI: InChI=1S/C24BF20.C17H17S/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(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h;3-11H,12H2,1-2H3/q-1;+1
• InChIKey: ZIFCYFHBFUEFOJ-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.43
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727455) is anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](C)Cc1c2ccccc2cc2ccccc12.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 anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is ZIFCYFHBFUEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H17S/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(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h;3-11H,12H2,1-2H3/q-1;+1.

What are the key properties of anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 932.43 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for anthracen-9-ylmethyl(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).