[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate

C49H31F3N2O3S3 — CID 122634240

IUPAC[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1N(c1ccccc1)c1ccc2c(c1)sc1ccccc12)C(F)(F)F
InChIInChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-43-29-33(32-14-4-1-5-15-32)28-42(53(34-16-6-2-7-17-34)36-24-26-40-38-20-10-12-22-44(38)58-46(40)30-36)48(43)54(35-18-8-3-9-19-35)37-25-27-41-39-21-11-13-23-45(39)59-47(41)31-37/h1-31H
InChIKeyJITMSROIMOZCJC-UHFFFAOYSA-N
MW848.99 g/mol
LogP15.26
Rot. Bonds9

About [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate

[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate (PubChem CID 122634240) has the molecular formula C49H31F3N2O3S3 and a molecular weight of 848.99 g/mol. Its IUPAC name is [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate
PubChem CID122634240
Molecular FormulaC49H31F3N2O3S3
Molecular Weight848.99 g/mol
Exact Mass848.14
IUPAC Name[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1N(c1ccccc1)c1ccc2c(c1)sc1ccccc12)C(F)(F)F
InChIInChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-43-29-33(32-14-4-1-5-15-32)28-42(53(34-16-6-2-7-17-34)36-24-26-40-38-20-10-12-22-44(38)58-46(40)30-36)48(43)54(35-18-8-3-9-19-35)37-25-27-41-39-21-11-13-23-45(39)59-47(41)31-37/h1-31H
InChIKeyJITMSROIMOZCJC-UHFFFAOYSA-N
XLogP15.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate (CID 122634240) is [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1N(c1ccccc1)c1ccc2c(c1)sc1ccccc12)C(F)(F)F.
What is the InChIKey of [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate?
The InChIKey is JITMSROIMOZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-43-29-33(32-14-4-1-5-15-32)28-42(53(34-16-6-2-7-17-34)36-24-26-40-38-20-10-12-22-44(38)58-46(40)30-36)48(43)54(35-18-8-3-9-19-35)37-25-27-41-39-21-11-13-23-45(39)59-47(41)31-37/h1-31H.
What are the key properties of [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate?
[2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate has a molecular weight of 848.99 g/mol, XLogP of 15.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(N-dibenzothiophen-3-ylanilino)-5-phenylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).