10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide

C41H19BF20OS2 — CID 22728564

IUPAC10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide
SMILESC[S+]1c2ccccc2S(=O)c2ccccc21.Fc1c(F)c(F)c(C[B-](Cc2c(F)c(F)c(F)c(F)c2F)(Cc2c(F)c(F)c(F)c(F)c2F)Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H8BF20.C13H11OS2/c30-9-5(10(31)18(39)25(46)17(9)38)1-29(2-6-11(32)19(40)26(47)20(41)12(6)33,3-7-13(34)21(42)27(48)22(43)14(7)35)4-8-15(36)23(44)28(49)24(45)16(8)37;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15/h1-4H2;2-9H,1H3/q-1;+1
InChIKeyIPTGAFKYNMKSIV-UHFFFAOYSA-N
MW982.51 g/mol
LogP12.18
Rot. Bonds8

About 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide

10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide (PubChem CID 22728564) has the molecular formula C41H19BF20OS2 and a molecular weight of 982.51 g/mol. Its IUPAC name is 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide.

Molecular Properties

Compound Name10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide
PubChem CID22728564
Molecular FormulaC41H19BF20OS2
Molecular Weight982.51 g/mol
Exact Mass982.07
IUPAC Name10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide
SMILESC[S+]1c2ccccc2S(=O)c2ccccc21.Fc1c(F)c(F)c(C[B-](Cc2c(F)c(F)c(F)c(F)c2F)(Cc2c(F)c(F)c(F)c(F)c2F)Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C28H8BF20.C13H11OS2/c30-9-5(10(31)18(39)25(46)17(9)38)1-29(2-6-11(32)19(40)26(47)20(41)12(6)33,3-7-13(34)21(42)27(48)22(43)14(7)35)4-8-15(36)23(44)28(49)24(45)16(8)37;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15/h1-4H2;2-9H,1H3/q-1;+1
InChIKeyIPTGAFKYNMKSIV-UHFFFAOYSA-N
XLogP12.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.51
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide?
The IUPAC name of 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide (CID 22728564) is 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide.
What is the SMILES notation for 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide?
The canonical SMILES for 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide is C[S+]1c2ccccc2S(=O)c2ccccc21.Fc1c(F)c(F)c(C[B-](Cc2c(F)c(F)c(F)c(F)c2F)(Cc2c(F)c(F)c(F)c(F)c2F)Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide?
The InChIKey is IPTGAFKYNMKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8BF20.C13H11OS2/c30-9-5(10(31)18(39)25(46)17(9)38)1-29(2-6-11(32)19(40)26(47)20(41)12(6)33,3-7-13(34)21(42)27(48)22(43)14(7)35)4-8-15(36)23(44)28(49)24(45)16(8)37;1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15/h1-4H2;2-9H,1H3/q-1;+1.
What are the key properties of 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide?
10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide has a molecular weight of 982.51 g/mol, XLogP of 12.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide is sourced from PubChem (CID 22728564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).