7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C40H46FN3S3 — CID 167359312

IUPAC7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3cnc(-c4cc5sc(CCC(CC)CCC)cc5s4)c4nsnc34)cc2)c(F)c1
InChIInChI=1S/C40H46FN3S3/c1-5-9-11-27(8-4)12-13-28-15-21-32(34(41)22-28)29-16-18-30(19-17-29)33-25-42-39(40-38(33)43-47-44-40)37-24-36-35(46-37)23-31(45-36)20-14-26(7-3)10-6-2/h15-19,21-27H,5-14,20H2,1-4H3
InChIKeyAUBFMEWFFZBCRD-UHFFFAOYSA-N
MW684.03 g/mol
LogP13.41
Rot. Bonds16

About 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 167359312) has the molecular formula C40H46FN3S3 and a molecular weight of 684.03 g/mol. Its IUPAC name is 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID167359312
Molecular FormulaC40H46FN3S3
Molecular Weight684.03 g/mol
Exact Mass683.28
IUPAC Name7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3cnc(-c4cc5sc(CCC(CC)CCC)cc5s4)c4nsnc34)cc2)c(F)c1
InChIInChI=1S/C40H46FN3S3/c1-5-9-11-27(8-4)12-13-28-15-21-32(34(41)22-28)29-16-18-30(19-17-29)33-25-42-39(40-38(33)43-47-44-40)37-24-36-35(46-37)23-31(45-36)20-14-26(7-3)10-6-2/h15-19,21-27H,5-14,20H2,1-4H3
InChIKeyAUBFMEWFFZBCRD-UHFFFAOYSA-N
XLogP13.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.03
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 167359312) is 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCC(CC)CCc1ccc(-c2ccc(-c3cnc(-c4cc5sc(CCC(CC)CCC)cc5s4)c4nsnc34)cc2)c(F)c1.
What is the InChIKey of 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is AUBFMEWFFZBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN3S3/c1-5-9-11-27(8-4)12-13-28-15-21-32(34(41)22-28)29-16-18-30(19-17-29)33-25-42-39(40-38(33)43-47-44-40)37-24-36-35(46-37)23-31(45-36)20-14-26(7-3)10-6-2/h15-19,21-27H,5-14,20H2,1-4H3.
What are the key properties of 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 684.03 g/mol, XLogP of 13.41, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-4-[2-(3-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 167359312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).