2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C61H66N2O2S2 — CID 58500562

IUPAC2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
InChIInChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-37-61(38-18-16-14-12-10-8-2)52-39-41(3)19-30-48(52)49-31-25-45(40-53(49)61)54-35-36-56(67-54)51-33-32-50(55-34-20-42(4)66-55)59-60(51)63-58(44-23-28-47(65-6)29-24-44)57(62-59)43-21-26-46(64-5)27-22-43/h19-36,39-40H,7-18,37-38H2,1-6H3
InChIKeyDINGZHLIASMXAV-UHFFFAOYSA-N
MW923.34 g/mol
LogP18.49
Rot. Bonds21

About 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500562) has the molecular formula C61H66N2O2S2 and a molecular weight of 923.34 g/mol. Its IUPAC name is 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500562
Molecular FormulaC61H66N2O2S2
Molecular Weight923.34 g/mol
Exact Mass922.46
IUPAC Name2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
InChIInChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-37-61(38-18-16-14-12-10-8-2)52-39-41(3)19-30-48(52)49-31-25-45(40-53(49)61)54-35-36-56(67-54)51-33-32-50(55-34-20-42(4)66-55)59-60(51)63-58(44-23-28-47(65-6)29-24-44)57(62-59)43-21-26-46(64-5)27-22-43/h19-36,39-40H,7-18,37-38H2,1-6H3
InChIKeyDINGZHLIASMXAV-UHFFFAOYSA-N
XLogP18.49
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.34
LogP ≤ 518.49
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 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500562) is 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21.
What is the InChIKey of 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is DINGZHLIASMXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-37-61(38-18-16-14-12-10-8-2)52-39-41(3)19-30-48(52)49-31-25-45(40-53(49)61)54-35-36-56(67-54)51-33-32-50(55-34-20-42(4)66-55)59-60(51)63-58(44-23-28-47(65-6)29-24-44)57(62-59)43-21-26-46(64-5)27-22-43/h19-36,39-40H,7-18,37-38H2,1-6H3.
What are the key properties of 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 923.34 g/mol, XLogP of 18.49, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).