2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione

C36H28N2O2S2 — CID 160958944

IUPAC2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione
SMILESCCN(c1ccccc1)c1ccc2sc3cc4c(=O)c5cc(N(CC)c6ccccc6)ccc5sc4cc3c(=O)c2c1
InChIInChI=1S/C36H28N2O2S2/c1-3-37(23-11-7-5-8-12-23)25-15-17-31-27(19-25)35(39)29-21-34-30(22-33(29)41-31)36(40)28-20-26(16-18-32(28)42-34)38(4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3
InChIKeyJNNQNOLDCFETOV-UHFFFAOYSA-N
MW584.77 g/mol
LogP9.46
Rot. Bonds6

About 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione

2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione (PubChem CID 160958944) has the molecular formula C36H28N2O2S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione.

Molecular Properties

Compound Name2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione
PubChem CID160958944
Molecular FormulaC36H28N2O2S2
Molecular Weight584.77 g/mol
Exact Mass584.16
IUPAC Name2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione
SMILESCCN(c1ccccc1)c1ccc2sc3cc4c(=O)c5cc(N(CC)c6ccccc6)ccc5sc4cc3c(=O)c2c1
InChIInChI=1S/C36H28N2O2S2/c1-3-37(23-11-7-5-8-12-23)25-15-17-31-27(19-25)35(39)29-21-34-30(22-33(29)41-31)36(40)28-20-26(16-18-32(28)42-34)38(4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3
InChIKeyJNNQNOLDCFETOV-UHFFFAOYSA-N
XLogP9.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(N-phenylanilino)thioxanthen-9-one
CID 135226634
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157209592
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
CID 130303970
1-[8-(N-aminoanilino)dibenzothiophen-2-yl]-1-phenylhydrazine
CID 176734742
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
6-(N-ethylanilino)-1H-indole-2,3-dione
CID 43586419

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione?
The IUPAC name of 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione (CID 160958944) is 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione.
What is the SMILES notation for 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione?
The canonical SMILES for 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione is CCN(c1ccccc1)c1ccc2sc3cc4c(=O)c5cc(N(CC)c6ccccc6)ccc5sc4cc3c(=O)c2c1.
What is the InChIKey of 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione?
The InChIKey is JNNQNOLDCFETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2S2/c1-3-37(23-11-7-5-8-12-23)25-15-17-31-27(19-25)35(39)29-21-34-30(22-33(29)41-31)36(40)28-20-26(16-18-32(28)42-34)38(4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3.
What are the key properties of 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione?
2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione has a molecular weight of 584.77 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(N-ethylanilino)thiochromeno[2,3-b]thioxanthene-7,14-dione is sourced from PubChem (CID 160958944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).