7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine

C44H47FN2O2S4 — CID 172651994

IUPAC7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C44H47FN2O2S4/c1-5-9-13-28(7-3)26-48-34-24-32-33(25-35(34)49-27-29(8-4)14-10-6-2)47-44-42(41-20-19-40(53-41)38-16-12-22-51-38)31(45)23-30(43(44)46-32)36-17-18-39(52-36)37-15-11-21-50-37/h11-12,15-25,28-29H,5-10,13-14,26-27H2,1-4H3
InChIKeyNZENYLNHULMPOY-UHFFFAOYSA-N
MW783.14 g/mol
LogP15.03
Rot. Bonds18

About 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine

7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine (PubChem CID 172651994) has the molecular formula C44H47FN2O2S4 and a molecular weight of 783.14 g/mol. Its IUPAC name is 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine.

Molecular Properties

Compound Name7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
PubChem CID172651994
Molecular FormulaC44H47FN2O2S4
Molecular Weight783.14 g/mol
Exact Mass782.25
IUPAC Name7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C44H47FN2O2S4/c1-5-9-13-28(7-3)26-48-34-24-32-33(25-35(34)49-27-29(8-4)14-10-6-2)47-44-42(41-20-19-40(53-41)38-16-12-22-51-38)31(45)23-30(43(44)46-32)36-17-18-39(52-36)37-15-11-21-50-37/h11-12,15-25,28-29H,5-10,13-14,26-27H2,1-4H3
InChIKeyNZENYLNHULMPOY-UHFFFAOYSA-N
XLogP15.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.14
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
7,8-Bis((2-butyloctyl)oxy)-1,4-di(thiophen-2-yl)-2-fluorophenazine
CID 172651993
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
5-[5-(2,5-Difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 59718117
5-[5-(2,5-Difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
CID 59718120

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The IUPAC name of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine (CID 172651994) is 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine.
What is the SMILES notation for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The canonical SMILES for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine is CCCCC(CC)COc1cc2nc3c(-c4ccc(-c5cccs5)s4)cc(F)c(-c4ccc(-c5cccs5)s4)c3nc2cc1OCC(CC)CCCC.
What is the InChIKey of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
The InChIKey is NZENYLNHULMPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN2O2S4/c1-5-9-13-28(7-3)26-48-34-24-32-33(25-35(34)49-27-29(8-4)14-10-6-2)47-44-42(41-20-19-40(53-41)38-16-12-22-51-38)31(45)23-30(43(44)46-32)36-17-18-39(52-36)37-15-11-21-50-37/h11-12,15-25,28-29H,5-10,13-14,26-27H2,1-4H3.
What are the key properties of 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine?
7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine has a molecular weight of 783.14 g/mol, XLogP of 15.03, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(2-ethylhexoxy)-2-fluoro-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine is sourced from PubChem (CID 172651994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).