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

C44H57Br2FN2O2S2 — CID 172651995

IUPAC1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(Br)s4)cc(F)c(-c4ccc(Br)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C44H57Br2FN2O2S2/c1-5-9-13-15-19-30(17-11-7-3)28-50-36-26-34-35(27-37(36)51-29-31(18-12-8-4)20-16-14-10-6-2)49-44-42(39-22-24-41(46)53-39)33(47)25-32(43(44)48-34)38-21-23-40(45)52-38/h21-27,30-31H,5-20,28-29H2,1-4H3
InChIKeyOQJBNGGNOKVZLZ-UHFFFAOYSA-N
MW888.89 g/mol
LogP16.22
Rot. Bonds24

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

1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine (PubChem CID 172651995) has the molecular formula C44H57Br2FN2O2S2 and a molecular weight of 888.89 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine
PubChem CID172651995
Molecular FormulaC44H57Br2FN2O2S2
Molecular Weight888.89 g/mol
Exact Mass886.22
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine
SMILESCCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(Br)s4)cc(F)c(-c4ccc(Br)s4)c3nc2cc1OCC(CCCC)CCCCCC
InChIInChI=1S/C44H57Br2FN2O2S2/c1-5-9-13-15-19-30(17-11-7-3)28-50-36-26-34-35(27-37(36)51-29-31(18-12-8-4)20-16-14-10-6-2)49-44-42(39-22-24-41(46)53-39)33(47)25-32(43(44)48-34)38-21-23-40(45)52-38/h21-27,30-31H,5-20,28-29H2,1-4H3
InChIKeyOQJBNGGNOKVZLZ-UHFFFAOYSA-N
XLogP16.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.89
LogP ≤ 516.22
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'}

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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'-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
5,8-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-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine (CID 172651995) is 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine is CCCCCCC(CCCC)COc1cc2nc3c(-c4ccc(Br)s4)cc(F)c(-c4ccc(Br)s4)c3nc2cc1OCC(CCCC)CCCCCC.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
The InChIKey is OQJBNGGNOKVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57Br2FN2O2S2/c1-5-9-13-15-19-30(17-11-7-3)28-50-36-26-34-35(27-37(36)51-29-31(18-12-8-4)20-16-14-10-6-2)49-44-42(39-22-24-41(46)53-39)33(47)25-32(43(44)48-34)38-21-23-40(45)52-38/h21-27,30-31H,5-20,28-29H2,1-4H3.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine?
1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine has a molecular weight of 888.89 g/mol, XLogP of 16.22, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-7,8-bis(2-butyloctoxy)-2-fluorophenazine is sourced from PubChem (CID 172651995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).