4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C68H100N4O2S — CID 87842489

IUPAC4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1ccccc1C#Cc1c2nsnc2c(C#Cc2ccccc2OCCCCCCCCCCCC)c2nc(C(C)(C)CCCCCCC)c(C(C)(C)CCCCCCC)nc12
InChIInChI=1S/C68H100N4O2S/c1-9-13-17-21-23-25-27-29-33-41-53-73-59-45-37-35-43-55(59)47-49-57-61-62(70-66(68(7,8)52-40-32-20-16-12-4)65(69-61)67(5,6)51-39-31-19-15-11-3)58(64-63(57)71-75-72-64)50-48-56-44-36-38-46-60(56)74-54-42-34-30-28-26-24-22-18-14-10-2/h35-38,43-46H,9-34,39-42,51-54H2,1-8H3
InChIKeyLSDNNZOQIXODAI-UHFFFAOYSA-N
MW1037.64 g/mol
LogP20.31
Rot. Bonds38

About 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 87842489) has the molecular formula C68H100N4O2S and a molecular weight of 1037.64 g/mol. Its IUPAC name is 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID87842489
Molecular FormulaC68H100N4O2S
Molecular Weight1037.64 g/mol
Exact Mass1036.76
IUPAC Name4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1ccccc1C#Cc1c2nsnc2c(C#Cc2ccccc2OCCCCCCCCCCCC)c2nc(C(C)(C)CCCCCCC)c(C(C)(C)CCCCCCC)nc12
InChIInChI=1S/C68H100N4O2S/c1-9-13-17-21-23-25-27-29-33-41-53-73-59-45-37-35-43-55(59)47-49-57-61-62(70-66(68(7,8)52-40-32-20-16-12-4)65(69-61)67(5,6)51-39-31-19-15-11-3)58(64-63(57)71-75-72-64)50-48-56-44-36-38-46-60(56)74-54-42-34-30-28-26-24-22-18-14-10-2/h35-38,43-46H,9-34,39-42,51-54H2,1-8H3
InChIKeyLSDNNZOQIXODAI-UHFFFAOYSA-N
XLogP20.31
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.64
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 102142258
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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 87842489) is 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCCCCCOc1ccccc1C#Cc1c2nsnc2c(C#Cc2ccccc2OCCCCCCCCCCCC)c2nc(C(C)(C)CCCCCCC)c(C(C)(C)CCCCCCC)nc12.
What is the InChIKey of 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is LSDNNZOQIXODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H100N4O2S/c1-9-13-17-21-23-25-27-29-33-41-53-73-59-45-37-35-43-55(59)47-49-57-61-62(70-66(68(7,8)52-40-32-20-16-12-4)65(69-61)67(5,6)51-39-31-19-15-11-3)58(64-63(57)71-75-72-64)50-48-56-44-36-38-46-60(56)74-54-42-34-30-28-26-24-22-18-14-10-2/h35-38,43-46H,9-34,39-42,51-54H2,1-8H3.
What are the key properties of 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1037.64 g/mol, XLogP of 20.31, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 87842489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).