[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C37H25F3N2O3S2 — CID 142310283

IUPAC[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H25F3N2O3S2/c38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-25H
InChIKeyDJVFXGJCYLESQL-UHFFFAOYSA-N
MW666.75 g/mol
LogP11.22
Rot. Bonds8

About [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310283) has the molecular formula C37H25F3N2O3S2 and a molecular weight of 666.75 g/mol. Its IUPAC name is [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID142310283
Molecular FormulaC37H25F3N2O3S2
Molecular Weight666.75 g/mol
Exact Mass666.13
IUPAC Name[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H25F3N2O3S2/c38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-25H
InChIKeyDJVFXGJCYLESQL-UHFFFAOYSA-N
XLogP11.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 511.22
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 [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310283) is [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(N(c4ccccc4)c4ccccc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is DJVFXGJCYLESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F3N2O3S2/c38-37(39,40)47(43,44)45-31-24-33-32-23-30(41(26-13-5-1-6-14-26)27-15-7-2-8-16-27)21-22-35(32)46-36(33)34(25-31)42(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-25H.
What are the key properties of [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 666.75 g/mol, XLogP of 11.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).