5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline

C52H54F4N2O2S2 — CID 59718128

IUPAC5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5c(F)c(F)c(C)c(F)c5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H54F4N2O2S2/c1-5-7-9-11-13-15-31-59-37-22-18-35(19-23-37)49-50(36-20-24-38(25-21-36)60-32-16-14-12-10-8-6-2)58-52-40(27-26-39(51(52)57-49)41-28-17-33(3)61-41)42-29-30-43(62-42)44-47(55)45(53)34(4)46(54)48(44)56/h17-30H,5-16,31-32H2,1-4H3
InChIKeyKNFNDQCDKDHGMR-UHFFFAOYSA-N
MW879.14 g/mol
LogP16.74
Rot. Bonds21

About 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline

5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline (PubChem CID 59718128) has the molecular formula C52H54F4N2O2S2 and a molecular weight of 879.14 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
PubChem CID59718128
Molecular FormulaC52H54F4N2O2S2
Molecular Weight879.14 g/mol
Exact Mass878.36
IUPAC Name5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5c(F)c(F)c(C)c(F)c5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H54F4N2O2S2/c1-5-7-9-11-13-15-31-59-37-22-18-35(19-23-37)49-50(36-20-24-38(25-21-36)60-32-16-14-12-10-8-6-2)58-52-40(27-26-39(51(52)57-49)41-28-17-33(3)61-41)42-29-30-43(62-42)44-47(55)45(53)34(4)46(54)48(44)56/h17-30H,5-16,31-32H2,1-4H3
InChIKeyKNFNDQCDKDHGMR-UHFFFAOYSA-N
XLogP16.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.14
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline?
The IUPAC name of 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline (CID 59718128) is 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline is CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5c(F)c(F)c(C)c(F)c5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline?
The InChIKey is KNFNDQCDKDHGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F4N2O2S2/c1-5-7-9-11-13-15-31-59-37-22-18-35(19-23-37)49-50(36-20-24-38(25-21-36)60-32-16-14-12-10-8-6-2)58-52-40(27-26-39(51(52)57-49)41-28-17-33(3)61-41)42-29-30-43(62-42)44-47(55)45(53)34(4)46(54)48(44)56/h17-30H,5-16,31-32H2,1-4H3.
What are the key properties of 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline?
5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline has a molecular weight of 879.14 g/mol, XLogP of 16.74, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline is sourced from PubChem (CID 59718128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).