[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate

C49H33F3N2O3S4 — CID 142310254

IUPAC[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)C2C=CC=CC2S3)c2sc3ccc(N(C4=CC5c6ccccc6SC5C=C4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H33F3N2O3S4/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46/h1-29,37-38,44-45H
InChIKeyLQMQRHVTQVFLHF-UHFFFAOYSA-N
MW883.08 g/mol
LogP14.29
Rot. Bonds8

About [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310254) has the molecular formula C49H33F3N2O3S4 and a molecular weight of 883.08 g/mol. Its IUPAC name is [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID142310254
Molecular FormulaC49H33F3N2O3S4
Molecular Weight883.08 g/mol
Exact Mass882.13
IUPAC Name[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)C2C=CC=CC2S3)c2sc3ccc(N(C4=CC5c6ccccc6SC5C=C4)c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H33F3N2O3S4/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46/h1-29,37-38,44-45H
InChIKeyLQMQRHVTQVFLHF-UHFFFAOYSA-N
XLogP14.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.08
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)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

Frequently Asked Questions

What is the IUPAC name of [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310254) is [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)C2C=CC=CC2S3)c2sc3ccc(N(C4=CC5c6ccccc6SC5C=C4)c4ccccc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is LQMQRHVTQVFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F3N2O3S4/c50-49(51,52)61(55,56)57-35-28-41-40-26-33(53(30-11-3-1-4-12-30)32-19-22-45-38(25-32)36-15-7-9-17-43(36)58-45)20-24-47(40)60-48(41)42(29-35)54(31-13-5-2-6-14-31)34-21-23-46-39(27-34)37-16-8-10-18-44(37)59-46/h1-29,37-38,44-45H.
What are the key properties of [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 883.08 g/mol, XLogP of 14.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-8-[N-(4a,9b-dihydrodibenzothiophen-2-yl)anilino]dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).