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

C52H61Br2FN2O2S4 — CID 172652000

IUPAC1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C52H61Br2FN2O2S4/c1-5-9-13-15-19-34(17-11-7-3)32-58-40-30-38-39(31-41(40)59-33-35(18-12-8-4)20-16-14-10-6-2)57-52-50(47-24-23-44(61-47)46-26-28-49(54)63-46)37(55)29-36(51(52)56-38)42-21-22-43(60-42)45-25-27-48(53)62-45/h21-31,34-35H,5-20,32-33H2,1-4H3
InChIKeyUOALWBBUSUCIJH-UHFFFAOYSA-N
MW1053.15 g/mol
LogP19.67
Rot. Bonds26

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

1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine (PubChem CID 172652000) has the molecular formula C52H61Br2FN2O2S4 and a molecular weight of 1053.15 g/mol. Its IUPAC name is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine.

Molecular Properties

Compound Name1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine
PubChem CID172652000
Molecular FormulaC52H61Br2FN2O2S4
Molecular Weight1053.15 g/mol
Exact Mass1050.20
IUPAC Name1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C52H61Br2FN2O2S4/c1-5-9-13-15-19-34(17-11-7-3)32-58-40-30-38-39(31-41(40)59-33-35(18-12-8-4)20-16-14-10-6-2)57-52-50(47-24-23-44(61-47)46-26-28-49(54)63-46)37(55)29-36(51(52)56-38)42-21-22-43(60-42)45-25-27-48(53)62-45/h21-31,34-35H,5-20,32-33H2,1-4H3
InChIKeyUOALWBBUSUCIJH-UHFFFAOYSA-N
XLogP19.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.15
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(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
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-butyloctoxy)-2-fluorophenazine?
The IUPAC name of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine (CID 172652000) is 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine.
What is the SMILES notation for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
The canonical SMILES for 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine is CCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(-c5ccc(Br)s5)s4)cc(F)c(-c4ccc(-c5ccc(Br)s5)s4)c3nc2cc1OCC(CCCC)CCCCCC.
What is the InChIKey of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
The InChIKey is UOALWBBUSUCIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61Br2FN2O2S4/c1-5-9-13-15-19-34(17-11-7-3)32-58-40-30-38-39(31-41(40)59-33-35(18-12-8-4)20-16-14-10-6-2)57-52-50(47-24-23-44(61-47)46-26-28-49(54)63-46)37(55)29-36(51(52)56-38)42-21-22-43(60-42)45-25-27-48(53)62-45/h21-31,34-35H,5-20,32-33H2,1-4H3.
What are the key properties of 1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,8-bis(2-butyloctoxy)-2-fluorophenazine has a molecular weight of 1053.15 g/mol, XLogP of 19.67, 26 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-butyloctoxy)-2-fluorophenazine is sourced from PubChem (CID 172652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).