[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate

C41H27F3N2O4S — CID 122634146

IUPAC[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1N(c1ccccc1)c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O4S/c42-41(43,44)51(47,48)50-39-21-11-19-36(40(39)46(31-16-5-2-6-17-31)32-23-22-28-12-7-8-13-29(28)26-32)45(30-14-3-1-4-15-30)33-24-25-38-35(27-33)34-18-9-10-20-37(34)49-38/h1-27H
InChIKeyBIHBRLGLTYTJTK-UHFFFAOYSA-N
MW700.74 g/mol
LogP11.91
Rot. Bonds8

About [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate

[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634146) has the molecular formula C41H27F3N2O4S and a molecular weight of 700.74 g/mol. Its IUPAC name is [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634146
Molecular FormulaC41H27F3N2O4S
Molecular Weight700.74 g/mol
Exact Mass700.16
IUPAC Name[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1N(c1ccccc1)c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O4S/c42-41(43,44)51(47,48)50-39-21-11-19-36(40(39)46(31-16-5-2-6-17-31)32-23-22-28-12-7-8-13-29(28)26-32)45(30-14-3-1-4-15-30)33-24-25-38-35(27-33)34-18-9-10-20-37(34)49-38/h1-27H
InChIKeyBIHBRLGLTYTJTK-UHFFFAOYSA-N
XLogP11.91
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate (CID 122634146) is [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c1N(c1ccccc1)c1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is BIHBRLGLTYTJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27F3N2O4S/c42-41(43,44)51(47,48)50-39-21-11-19-36(40(39)46(31-16-5-2-6-17-31)32-23-22-28-12-7-8-13-29(28)26-32)45(30-14-3-1-4-15-30)33-24-25-38-35(27-33)34-18-9-10-20-37(34)49-38/h1-27H.
What are the key properties of [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate?
[3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 700.74 g/mol, XLogP of 11.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-dibenzofuran-2-ylanilino)-2-(N-naphthalen-2-ylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).