7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine

C36H43FN2O2S2 — CID 172651982

IUPAC7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C36H43FN2O2S2/c1-5-9-13-24(7-3)22-40-30-20-28-29(21-31(30)41-23-25(8-4)14-10-6-2)39-36-34(33-16-12-18-43-33)27(37)19-26(35(36)38-28)32-15-11-17-42-32/h11-12,15-21,24-25H,5-10,13-14,22-23H2,1-4H3
InChIKeyGNKZWNDRRPZHTG-UHFFFAOYSA-N
MW618.88 g/mol
LogP11.57
Rot. Bonds16

About 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine

7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine (PubChem CID 172651982) has the molecular formula C36H43FN2O2S2 and a molecular weight of 618.88 g/mol. Its IUPAC name is 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine.

Molecular Properties

Compound Name7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
PubChem CID172651982
Molecular FormulaC36H43FN2O2S2
Molecular Weight618.88 g/mol
Exact Mass618.27
IUPAC Name7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C36H43FN2O2S2/c1-5-9-13-24(7-3)22-40-30-20-28-29(21-31(30)41-23-25(8-4)14-10-6-2)39-36-34(33-16-12-18-43-33)27(37)19-26(35(36)38-28)32-15-11-17-42-32/h11-12,15-21,24-25H,5-10,13-14,22-23H2,1-4H3
InChIKeyGNKZWNDRRPZHTG-UHFFFAOYSA-N
XLogP11.57
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.88
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine 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

6,7-Dimethoxy-2,3-di-thiophen-2-yl-quinoxaline
CID 44399032
2,3-dithiophen-2-yl-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinoxaline
CID 44399112
6,7-Di-thiophen-2-yl-2,3-dihydro-1,4-dioxa-5,8-diaza-anthracene
CID 44399198
1,4-Bis(5-bromothiophen-2-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651990
7,8-Bis((2-butyloctyl)oxy)-1,4-di(thiophen-2-yl)-2-fluorophenazine
CID 172651993
1,4-Bis((2,2'-bithiophen)-5-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651994
1,4-Bis(5-bromothiophen-2-yl)-7,8-bis((2-butyloctyl)oxy)-2-fluorophenazine
CID 172651995
1,4-Bis(5'-bromo(2,2'-bithiophen)-5-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651996
1,4-Bis((2,2'-bithiophen)-5-yl)-7,8-bis((2-butyloctyl)oxy)-2-fluorophenazine
CID 172651998
1,4-Bis(5'-bromo(2,2'-bithiophen)-5-yl)-7,8-bis((2-butyloctyl)oxy)-2-fluorophenazine
CID 172652000
6,7-Dipropoxy-4-thiophen-2-yl-2-(trifluoromethyl)quinoline
CID 32235705
6,7-Diethoxy-2-(5-fluorothiophen-3-yl)quinoxaline
CID 18997115

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The IUPAC name of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine (CID 172651982) is 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine.
What is the SMILES notation for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The canonical SMILES for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine is CCCCC(CC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CC)CCCC.
What is the InChIKey of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The InChIKey is GNKZWNDRRPZHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN2O2S2/c1-5-9-13-24(7-3)22-40-30-20-28-29(21-31(30)41-23-25(8-4)14-10-6-2)39-36-34(33-16-12-18-43-33)27(37)19-26(35(36)38-28)32-15-11-17-42-32/h11-12,15-21,24-25H,5-10,13-14,22-23H2,1-4H3.
What are the key properties of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine has a molecular weight of 618.88 g/mol, XLogP of 11.57, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine is sourced from PubChem (CID 172651982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).