[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate

C37H24F3NO3S2 — CID 90337223

IUPAC[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc2c(sc3ccccc32)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H24F3NO3S2/c38-37(39,40)46(42,43)44-35-31(24-32-30-18-10-11-19-33(30)45-36(32)34(35)26-12-4-1-5-13-26)25-20-22-29(23-21-25)41(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-24H
InChIKeyNBQQRJOFOCFBOH-UHFFFAOYSA-N
MW651.73 g/mol
LogP11.09
Rot. Bonds7

About [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate

[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate (PubChem CID 90337223) has the molecular formula C37H24F3NO3S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
PubChem CID90337223
Molecular FormulaC37H24F3NO3S2
Molecular Weight651.73 g/mol
Exact Mass651.11
IUPAC Name[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc2c(sc3ccccc32)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C37H24F3NO3S2/c38-37(39,40)46(42,43)44-35-31(24-32-30-18-10-11-19-33(30)45-36(32)34(35)26-12-4-1-5-13-26)25-20-22-29(23-21-25)41(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-24H
InChIKeyNBQQRJOFOCFBOH-UHFFFAOYSA-N
XLogP11.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531
N,4-diphenyl-N-[4-(2-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 140919502
N,4-diphenyl-N-[4-[4-(4-phenylphenyl)dibenzothiophen-2-yl]phenyl]aniline
CID 140919485
4-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169280619
7-N,19-N-di(dibenzothiophen-3-yl)-7-N,19-N,12,24-tetraphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),5,7,11,14,16(21),17,19,23-undecaene-7,19-diamine
CID 162475613
N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 135277376
2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
CID 155318247
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate (CID 90337223) is [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc2c(sc3ccccc32)c1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate?
The InChIKey is NBQQRJOFOCFBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F3NO3S2/c38-37(39,40)46(42,43)44-35-31(24-32-30-18-10-11-19-33(30)45-36(32)34(35)26-12-4-1-5-13-26)25-20-22-29(23-21-25)41(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-24H.
What are the key properties of [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate?
[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate has a molecular weight of 651.73 g/mol, XLogP of 11.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90337223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).