1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine

C44H45Br2FN2O2S4 — CID 172651996

IUPAC1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C44H45Br2FN2O2S4/c1-5-9-11-26(7-3)24-50-32-22-30-31(23-33(32)51-25-27(8-4)12-10-6-2)49-44-42(39-16-15-36(53-39)38-18-20-41(46)55-38)29(47)21-28(43(44)48-30)34-13-14-35(52-34)37-17-19-40(45)54-37/h13-23,26-27H,5-12,24-25H2,1-4H3
InChIKeyQGHKPQWYNUHODA-UHFFFAOYSA-N
MW940.93 g/mol
LogP16.55
Rot. Bonds18

About 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine

1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine (PubChem CID 172651996) has the molecular formula C44H45Br2FN2O2S4 and a molecular weight of 940.93 g/mol. Its IUPAC name is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine.

Molecular Properties

Compound Name1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine
PubChem CID172651996
Molecular FormulaC44H45Br2FN2O2S4
Molecular Weight940.93 g/mol
Exact Mass938.07
IUPAC Name1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine
SMILESCCCCC(CC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CC)CCCC
InChIInChI=1S/C44H45Br2FN2O2S4/c1-5-9-11-26(7-3)24-50-32-22-30-31(23-33(32)51-25-27(8-4)12-10-6-2)49-44-42(39-16-15-36(53-39)38-18-20-41(46)55-38)29(47)21-28(43(44)48-30)34-13-14-35(52-34)37-17-19-40(45)54-37/h13-23,26-27H,5-12,24-25H2,1-4H3
InChIKeyQGHKPQWYNUHODA-UHFFFAOYSA-N
XLogP16.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.93
LogP ≤ 516.55
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

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
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((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
5,8-Bis(5-bromothiophen-2-yl)-2,3-bis(4-(octyloxy)phenyl)quinoxaline
CID 59718116
5,8-Bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-(hexyloxy)phenyl)quinoxaline
CID 91885153
5,8-Bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102131349
5,8-Bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline
CID 155672300

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine?
The IUPAC name of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine (CID 172651996) is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine.
What is the SMILES notation for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine?
The canonical SMILES for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine is CCCCC(CC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CC)CCCC.
What is the InChIKey of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine?
The InChIKey is QGHKPQWYNUHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Br2FN2O2S4/c1-5-9-11-26(7-3)24-50-32-22-30-31(23-33(32)51-25-27(8-4)12-10-6-2)49-44-42(39-16-15-36(53-39)38-18-20-41(46)55-38)29(47)21-28(43(44)48-30)34-13-14-35(52-34)37-17-19-40(45)54-37/h13-23,26-27H,5-12,24-25H2,1-4H3.
What are the key properties of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine?
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine has a molecular weight of 940.93 g/mol, XLogP of 16.55, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-ethylhexoxy)-2-fluorophenazine is sourced from PubChem (CID 172651996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).