4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C54H54F2N4S5 — CID 122679994

IUPAC4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1
InChIInChI=1S/C54H54F2N4S5/c1-5-9-11-15-33(7-3)29-35-19-21-37(39(55)31-35)41-23-25-43(63-41)47-51-52(58-50(46-18-14-28-62-46)49(57-51)45-17-13-27-61-45)48(54-53(47)59-65-60-54)44-26-24-42(64-44)38-22-20-36(32-40(38)56)30-34(8-4)16-12-10-6-2/h13-14,17-28,31-34H,5-12,15-16,29-30H2,1-4H3
InChIKeyHWZDJJDJNWFXTR-UHFFFAOYSA-N
MW957.39 g/mol
LogP18.46
Rot. Bonds20

About 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679994) has the molecular formula C54H54F2N4S5 and a molecular weight of 957.39 g/mol. Its IUPAC name is 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679994
Molecular FormulaC54H54F2N4S5
Molecular Weight957.39 g/mol
Exact Mass956.29
IUPAC Name4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1
InChIInChI=1S/C54H54F2N4S5/c1-5-9-11-15-33(7-3)29-35-19-21-37(39(55)31-35)41-23-25-43(63-41)47-51-52(58-50(46-18-14-28-62-46)49(57-51)45-17-13-27-61-45)48(54-53(47)59-65-60-54)44-26-24-42(64-44)38-22-20-36(32-40(38)56)30-34(8-4)16-12-10-6-2/h13-14,17-28,31-34H,5-12,15-16,29-30H2,1-4H3
InChIKeyHWZDJJDJNWFXTR-UHFFFAOYSA-N
XLogP18.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.39
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679994) is 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is HWZDJJDJNWFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F2N4S5/c1-5-9-11-15-33(7-3)29-35-19-21-37(39(55)31-35)41-23-25-43(63-41)47-51-52(58-50(46-18-14-28-62-46)49(57-51)45-17-13-27-61-45)48(54-53(47)59-65-60-54)44-26-24-42(64-44)38-22-20-36(32-40(38)56)30-34(8-4)16-12-10-6-2/h13-14,17-28,31-34H,5-12,15-16,29-30H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 957.39 g/mol, XLogP of 18.46, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).