[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C43H26F3NO4S2 — CID 153311661

IUPAC[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)50-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H
InChIKeyVBLNYPAIVCQQAA-UHFFFAOYSA-N
MW741.81 g/mol
LogP12.99
Rot. Bonds7

About [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311661) has the molecular formula C43H26F3NO4S2 and a molecular weight of 741.81 g/mol. Its IUPAC name is [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311661
Molecular FormulaC43H26F3NO4S2
Molecular Weight741.81 g/mol
Exact Mass741.13
IUPAC Name[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)50-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H
InChIKeyVBLNYPAIVCQQAA-UHFFFAOYSA-N
XLogP12.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 512.99
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'}

Analyze [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(4-fluorophenyl)-3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593211
3-N-methyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
CID 23593368
3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593369
[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 117976039
[4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 117976183
[5-[Dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
CID 122634213
[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
CID 122634247
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311581
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311583
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311602

Frequently Asked Questions

What is the IUPAC name of [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311661) is [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is VBLNYPAIVCQQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F3NO4S2/c44-43(45,46)53(48,49)51-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)50-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H.
What are the key properties of [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 741.81 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzofuran-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).