2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline

C72H82F4N2O2S4 — CID 59718123

IUPAC2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3ccc(-c4sc(-c5c(F)c(F)c(C)c(F)c5F)cc4CCCCCCCC)s3)c3nc(-c4ccc(OCCCCCC)cc4)c(-c4ccc(OCCCCCC)cc4)nc23)s1
InChIInChI=1S/C72H82F4N2O2S4/c1-7-11-15-19-21-23-27-51-45-47(5)81-71(51)59-41-39-57(82-59)55-37-38-56(58-40-42-60(83-58)72-52(28-24-22-20-16-12-8-2)46-61(84-72)62-65(75)63(73)48(6)64(74)66(62)76)70-69(55)77-67(49-29-33-53(34-30-49)79-43-25-17-13-9-3)68(78-70)50-31-35-54(36-32-50)80-44-26-18-14-10-4/h29-42,45-46H,7-28,43-44H2,1-6H3
InChIKeySESKELFXQZHXQI-UHFFFAOYSA-N
MW1211.72 g/mol
LogP24.44
Rot. Bonds33

About 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline

2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline (PubChem CID 59718123) has the molecular formula C72H82F4N2O2S4 and a molecular weight of 1211.72 g/mol. Its IUPAC name is 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
PubChem CID59718123
Molecular FormulaC72H82F4N2O2S4
Molecular Weight1211.72 g/mol
Exact Mass1210.52
IUPAC Name2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3ccc(-c4sc(-c5c(F)c(F)c(C)c(F)c5F)cc4CCCCCCCC)s3)c3nc(-c4ccc(OCCCCCC)cc4)c(-c4ccc(OCCCCCC)cc4)nc23)s1
InChIInChI=1S/C72H82F4N2O2S4/c1-7-11-15-19-21-23-27-51-45-47(5)81-71(51)59-41-39-57(82-59)55-37-38-56(58-40-42-60(83-58)72-52(28-24-22-20-16-12-8-2)46-61(84-72)62-65(75)63(73)48(6)64(74)66(62)76)70-69(55)77-67(49-29-33-53(34-30-49)79-43-25-17-13-9-3)68(78-70)50-31-35-54(36-32-50)80-44-26-18-14-10-4/h29-42,45-46H,7-28,43-44H2,1-6H3
InChIKeySESKELFXQZHXQI-UHFFFAOYSA-N
XLogP24.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.72
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline?
The IUPAC name of 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline (CID 59718123) is 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline.
What is the SMILES notation for 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline?
The canonical SMILES for 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline is CCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3ccc(-c4sc(-c5c(F)c(F)c(C)c(F)c5F)cc4CCCCCCCC)s3)c3nc(-c4ccc(OCCCCCC)cc4)c(-c4ccc(OCCCCCC)cc4)nc23)s1.
What is the InChIKey of 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline?
The InChIKey is SESKELFXQZHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82F4N2O2S4/c1-7-11-15-19-21-23-27-51-45-47(5)81-71(51)59-41-39-57(82-59)55-37-38-56(58-40-42-60(83-58)72-52(28-24-22-20-16-12-8-2)46-61(84-72)62-65(75)63(73)48(6)64(74)66(62)76)70-69(55)77-67(49-29-33-53(34-30-49)79-43-25-17-13-9-3)68(78-70)50-31-35-54(36-32-50)80-44-26-18-14-10-4/h29-42,45-46H,7-28,43-44H2,1-6H3.
What are the key properties of 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline?
2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline has a molecular weight of 1211.72 g/mol, XLogP of 24.44, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline is sourced from PubChem (CID 59718123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).