5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline

C52H62Br2F2N2O2S2 — CID 155672300

IUPAC5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2ccc(Br)s2)c2nc(-c3ccc(F)c(F)c3)c(-c3ccccc3)nc2c1-c1ccc(Br)s1
InChIInChI=1S/C52H62Br2F2N2O2S2/c1-3-5-7-9-11-13-15-17-19-24-34-59-51-45(41-30-32-43(53)61-41)49-50(58-48(38-28-29-39(55)40(56)36-38)47(57-49)37-26-22-21-23-27-37)46(42-31-33-44(54)62-42)52(51)60-35-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-33,36H,3-20,24-25,34-35H2,1-2H3
InChIKeyGPRPNKIUSWNCFS-UHFFFAOYSA-N
MW1009.02 g/mol
LogP18.82
Rot. Bonds28

About 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline

5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline (PubChem CID 155672300) has the molecular formula C52H62Br2F2N2O2S2 and a molecular weight of 1009.02 g/mol. Its IUPAC name is 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline
PubChem CID155672300
Molecular FormulaC52H62Br2F2N2O2S2
Molecular Weight1009.02 g/mol
Exact Mass1006.26
IUPAC Name5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline
SMILESCCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2ccc(Br)s2)c2nc(-c3ccc(F)c(F)c3)c(-c3ccccc3)nc2c1-c1ccc(Br)s1
InChIInChI=1S/C52H62Br2F2N2O2S2/c1-3-5-7-9-11-13-15-17-19-24-34-59-51-45(41-30-32-43(53)61-41)49-50(58-48(38-28-29-39(55)40(56)36-38)47(57-49)37-26-22-21-23-27-37)46(42-31-33-44(54)62-42)52(51)60-35-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-33,36H,3-20,24-25,34-35H2,1-2H3
InChIKeyGPRPNKIUSWNCFS-UHFFFAOYSA-N
XLogP18.82
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.02
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline?
The IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline (CID 155672300) is 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline.
What is the SMILES notation for 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline?
The canonical SMILES for 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline is CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2ccc(Br)s2)c2nc(-c3ccc(F)c(F)c3)c(-c3ccccc3)nc2c1-c1ccc(Br)s1.
What is the InChIKey of 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline?
The InChIKey is GPRPNKIUSWNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62Br2F2N2O2S2/c1-3-5-7-9-11-13-15-17-19-24-34-59-51-45(41-30-32-43(53)61-41)49-50(58-48(38-28-29-39(55)40(56)36-38)47(57-49)37-26-22-21-23-27-37)46(42-31-33-44(54)62-42)52(51)60-35-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-33,36H,3-20,24-25,34-35H2,1-2H3.
What are the key properties of 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline?
5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline has a molecular weight of 1009.02 g/mol, XLogP of 18.82, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(5-bromothiophen-2-yl)-2-(3,4-difluorophenyl)-6,7-didodecoxy-3-phenylquinoxaline is sourced from PubChem (CID 155672300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).