[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate

C51H31F3N2O4S2 — CID 122634213

IUPAC[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H
InChIKeyZGAXTAUYLBNWRX-UHFFFAOYSA-N
MW856.95 g/mol
LogP15.43
Rot. Bonds8

About [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate

[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 122634213) has the molecular formula C51H31F3N2O4S2 and a molecular weight of 856.95 g/mol. Its IUPAC name is [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
PubChem CID122634213
Molecular FormulaC51H31F3N2O4S2
Molecular Weight856.95 g/mol
Exact Mass856.17
IUPAC Name[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H
InChIKeyZGAXTAUYLBNWRX-UHFFFAOYSA-N
XLogP15.43
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 515.43
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 [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate (CID 122634213) is [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.
What is the InChIKey of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is ZGAXTAUYLBNWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31F3N2O4S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50/h1-31H.
What are the key properties of [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate?
[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 856.95 g/mol, XLogP of 15.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).