2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid

C29H19F3I2O3S — CID 162534448

IUPAC2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid
SMILESIc1ccccc1-c1c(I)c(-c2ccccc2)c2ccccc2c1-c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H18I2.CHF3O3S/c29-24-18-10-9-17-23(24)27-25(19-11-3-1-4-12-19)21-15-7-8-16-22(21)26(28(27)30)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)
InChIKeyIISUJVBODPLKFA-UHFFFAOYSA-N
MW758.34 g/mol
LogP9.44
Rot. Bonds3

About 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid

2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid (PubChem CID 162534448) has the molecular formula C29H19F3I2O3S and a molecular weight of 758.34 g/mol. Its IUPAC name is 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid
PubChem CID162534448
Molecular FormulaC29H19F3I2O3S
Molecular Weight758.34 g/mol
Exact Mass757.91
IUPAC Name2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid
SMILESIc1ccccc1-c1c(I)c(-c2ccccc2)c2ccccc2c1-c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C28H18I2.CHF3O3S/c29-24-18-10-9-17-23(24)27-25(19-11-3-1-4-12-19)21-15-7-8-16-22(21)26(28(27)30)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)
InChIKeyIISUJVBODPLKFA-UHFFFAOYSA-N
XLogP9.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.34
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid?
The IUPAC name of 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid (CID 162534448) is 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid?
The canonical SMILES for 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid is Ic1ccccc1-c1c(I)c(-c2ccccc2)c2ccccc2c1-c1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid?
The InChIKey is IISUJVBODPLKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18I2.CHF3O3S/c29-24-18-10-9-17-23(24)27-25(19-11-3-1-4-12-19)21-15-7-8-16-22(21)26(28(27)30)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7).
What are the key properties of 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid?
2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid has a molecular weight of 758.34 g/mol, XLogP of 9.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid is sourced from PubChem (CID 162534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).