[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate

C47H31F3N2O3S2 — CID 122634230

IUPAC[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccc2c(c1)sc1ccccc12)c1ccc(-c2ccccc2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C47H31F3N2O3S2/c48-47(49,50)57(53,54)55-46-42(51(33-17-6-2-7-18-33)34-19-8-3-9-20-34)24-14-25-43(46)52(35-27-28-40-39-23-12-13-26-44(39)56-45(40)31-35)41-30-29-36(32-15-4-1-5-16-32)37-21-10-11-22-38(37)41/h1-31H
InChIKeyVAQYTVRVDYUBTK-UHFFFAOYSA-N
MW792.90 g/mol
LogP14.04
Rot. Bonds9

About [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate

[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634230) has the molecular formula C47H31F3N2O3S2 and a molecular weight of 792.90 g/mol. Its IUPAC name is [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634230
Molecular FormulaC47H31F3N2O3S2
Molecular Weight792.90 g/mol
Exact Mass792.17
IUPAC Name[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccc2c(c1)sc1ccccc12)c1ccc(-c2ccccc2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C47H31F3N2O3S2/c48-47(49,50)57(53,54)55-46-42(51(33-17-6-2-7-18-33)34-19-8-3-9-20-34)24-14-25-43(46)52(35-27-28-40-39-23-12-13-26-44(39)56-45(40)31-35)41-30-29-36(32-15-4-1-5-16-32)37-21-10-11-22-38(37)41/h1-31H
InChIKeyVAQYTVRVDYUBTK-UHFFFAOYSA-N
XLogP14.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 514.04
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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Related Compounds

[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634233
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-phenyldibenzothiophen-3-amine
CID 129085320
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 90337223
5-[4-(N-dibenzothiophen-3-yl-3-phenylanilino)naphthalen-1-yl]-1-N,1-N,3-N-triphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 146588762
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-(2-phenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 138493702
N-phenyl-N-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 167293295
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine
CID 166856566

Frequently Asked Questions

What is the IUPAC name of [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate (CID 122634230) is [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccc2c(c1)sc1ccccc12)c1ccc(-c2ccccc2)c2ccccc12)C(F)(F)F.
What is the InChIKey of [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is VAQYTVRVDYUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N2O3S2/c48-47(49,50)57(53,54)55-46-42(51(33-17-6-2-7-18-33)34-19-8-3-9-20-34)24-14-25-43(46)52(35-27-28-40-39-23-12-13-26-44(39)56-45(40)31-35)41-30-29-36(32-15-4-1-5-16-32)37-21-10-11-22-38(37)41/h1-31H.
What are the key properties of [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 792.90 g/mol, XLogP of 14.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).