[5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

C96H56B2F40O4S5 — CID 87435753

About [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

[5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 87435753) has the molecular formula C96H56B2F40O4S5 and a molecular weight of 2215.38 g/mol. Its IUPAC name is [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 87435753
• Molecular Formula: C96H56B2F40O4S5
• Molecular Weight: 2215.38 g/mol
• Exact Mass: 2214.23
• IUPAC Name: [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(Sc3ccc([S+](c4ccc(OC(C)(C)C)cc4)c4ccc(OC(C)(C)C)cc4)s3)s2)cc1.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.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/C48H56O4S5.2C24BF20/c1-45(2,3)49-33-13-21-37(22-14-33)56(38-23-15-34(16-24-38)50-46(4,5)6)43-31-29-41(54-43)53-42-30-32-44(55-42)57(39-25-17-35(18-26-39)51-47(7,8)9)40-27-19-36(20-28-40)52-48(10,11)12;2*26-5-1(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/h13-32H,1-12H3;;/q+2;2*-1
• InChIKey: WCRFGUNLEWTCPR-UHFFFAOYSA-N
• XLogP: 26.55
• TPSA: 36.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2215.38
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The IUPAC name of [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 87435753) is [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).

What is the SMILES notation for [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The canonical SMILES for [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(Sc3ccc([S+](c4ccc(OC(C)(C)C)cc4)c4ccc(OC(C)(C)C)cc4)s3)s2)cc1.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.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 [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The InChIKey is WCRFGUNLEWTCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O4S5.2C24BF20/c1-45(2,3)49-33-13-21-37(22-14-33)56(38-23-15-34(16-24-38)50-46(4,5)6)43-31-29-41(54-43)53-42-30-32-44(55-42)57(39-25-17-35(18-26-39)51-47(7,8)9)40-27-19-36(20-28-40)52-48(10,11)12;2*26-5-1(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/h13-32H,1-12H3;;/q+2;2*-1.

What are the key properties of [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

[5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 2215.38 g/mol, XLogP of 26.55, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniothiophen-2-yl]sulfanylthiophen-2-yl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 87435753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).