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

C54H54F2N4S5 — CID 122679977

IUPAC4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1
InChIInChI=1S/C54H54F2N4S5/c1-5-9-13-33(7-3)17-19-35-21-23-37(39(55)31-35)41-25-27-43(63-41)47-51-52(58-50(46-16-12-30-62-46)49(57-51)45-15-11-29-61-45)48(54-53(47)59-65-60-54)44-28-26-42(64-44)38-24-22-36(32-40(38)56)20-18-34(8-4)14-10-6-2/h11-12,15-16,21-34H,5-10,13-14,17-20H2,1-4H3
InChIKeyQEHQQUKQOMKLFZ-UHFFFAOYSA-N
MW957.39 g/mol
LogP18.46
Rot. Bonds20

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

4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679977) has the molecular formula C54H54F2N4S5 and a molecular weight of 957.39 g/mol. Its IUPAC name is 4,9-bis[5-[4-(3-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679977
Molecular FormulaC54H54F2N4S5
Molecular Weight957.39 g/mol
Exact Mass956.29
IUPAC Name4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1
InChIInChI=1S/C54H54F2N4S5/c1-5-9-13-33(7-3)17-19-35-21-23-37(39(55)31-35)41-25-27-43(63-41)47-51-52(58-50(46-16-12-30-62-46)49(57-51)45-15-11-29-61-45)48(54-53(47)59-65-60-54)44-28-26-42(64-44)38-24-22-36(32-40(38)56)20-18-34(8-4)14-10-6-2/h11-12,15-16,21-34H,5-10,13-14,17-20H2,1-4H3
InChIKeyQEHQQUKQOMKLFZ-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

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[5-[4-(3-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679977) is 4,9-bis[5-[4-(3-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-(3-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is QEHQQUKQOMKLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F2N4S5/c1-5-9-13-33(7-3)17-19-35-21-23-37(39(55)31-35)41-25-27-43(63-41)47-51-52(58-50(46-16-12-30-62-46)49(57-51)45-15-11-29-61-45)48(54-53(47)59-65-60-54)44-28-26-42(64-44)38-24-22-36(32-40(38)56)20-18-34(8-4)14-10-6-2/h11-12,15-16,21-34H,5-10,13-14,17-20H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(3-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).