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

C44H59FN2O2S2 — CID 172651993

IUPAC7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C44H59FN2O2S2/c1-5-9-13-15-21-32(19-11-7-3)30-48-38-28-36-37(29-39(38)49-31-33(20-12-8-4)22-16-14-10-6-2)47-44-42(41-24-18-26-51-41)35(45)27-34(43(44)46-36)40-23-17-25-50-40/h17-18,23-29,32-33H,5-16,19-22,30-31H2,1-4H3
InChIKeyGJYRBPPMEDYUGU-UHFFFAOYSA-N
MW731.10 g/mol
LogP14.69
Rot. Bonds24

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

7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine (PubChem CID 172651993) has the molecular formula C44H59FN2O2S2 and a molecular weight of 731.10 g/mol. Its IUPAC name is 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine.

Molecular Properties

Compound Name7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
PubChem CID172651993
Molecular FormulaC44H59FN2O2S2
Molecular Weight731.10 g/mol
Exact Mass730.40
IUPAC Name7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C44H59FN2O2S2/c1-5-9-13-15-21-32(19-11-7-3)30-48-38-28-36-37(29-39(38)49-31-33(20-12-8-4)22-16-14-10-6-2)47-44-42(41-24-18-26-51-41)35(45)27-34(43(44)46-36)40-23-17-25-50-40/h17-18,23-29,32-33H,5-16,19-22,30-31H2,1-4H3
InChIKeyGJYRBPPMEDYUGU-UHFFFAOYSA-N
XLogP14.69
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,8-bis(2-butyloctoxy)-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
5,8-Bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis-(3-(hexyloxy)phenyl)quinoxaline
CID 133064385
7,8-Bis((2-ethylhexyl)oxy)-1,4-di(thiophen-2-yl)-2-fluorophenazine
CID 172651982
1,4-Bis(5-bromothiophen-2-yl)-7,8-bis((2-ethylhexyl)oxy)-2-fluorophenazine
CID 172651990
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

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The IUPAC name of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine (CID 172651993) is 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine.
What is the SMILES notation for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The canonical SMILES for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine is CCCCCCC(CCCC)COc1cc2nc3c(-c4cccs4)cc(F)c(-c4cccs4)c3nc2cc1OCC(CCCC)CCCCCC.
What is the InChIKey of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
The InChIKey is GJYRBPPMEDYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59FN2O2S2/c1-5-9-13-15-21-32(19-11-7-3)30-48-38-28-36-37(29-39(38)49-31-33(20-12-8-4)22-16-14-10-6-2)47-44-42(41-24-18-26-51-41)35(45)27-34(43(44)46-36)40-23-17-25-50-40/h17-18,23-29,32-33H,5-16,19-22,30-31H2,1-4H3.
What are the key properties of 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine?
7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine has a molecular weight of 731.10 g/mol, XLogP of 14.69, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(2-butyloctoxy)-2-fluoro-1,4-dithiophen-2-ylphenazine is sourced from PubChem (CID 172651993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).