6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C42H42F2N4S3 — CID 134531203

IUPAC6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C42H42F2N4S3/c1-5-9-11-13-25-15-17-27(29(43)23-25)33-19-21-35(49-33)37-39-40(46-32(8-4)31(7-3)45-39)38(42-41(37)47-51-48-42)36-22-20-34(50-36)28-18-16-26(24-30(28)44)14-12-10-6-2/h15-24H,5-14H2,1-4H3
InChIKeyGHZIEZIHQXOGQE-UHFFFAOYSA-N
MW737.02 g/mol
LogP13.29
Rot. Bonds14

About 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531203) has the molecular formula C42H42F2N4S3 and a molecular weight of 737.02 g/mol. Its IUPAC name is 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134531203
Molecular FormulaC42H42F2N4S3
Molecular Weight737.02 g/mol
Exact Mass736.25
IUPAC Name6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C42H42F2N4S3/c1-5-9-11-13-25-15-17-27(29(43)23-25)33-19-21-35(49-33)37-39-40(46-32(8-4)31(7-3)45-39)38(42-41(37)47-51-48-42)36-22-20-34(50-36)28-18-16-26(24-30(28)44)14-12-10-6-2/h15-24H,5-14H2,1-4H3
InChIKeyGHZIEZIHQXOGQE-UHFFFAOYSA-N
XLogP13.29
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.02
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531203) is 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1.
What is the InChIKey of 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is GHZIEZIHQXOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N4S3/c1-5-9-11-13-25-15-17-27(29(43)23-25)33-19-21-35(49-33)37-39-40(46-32(8-4)31(7-3)45-39)38(42-41(37)47-51-48-42)36-22-20-34(50-36)28-18-16-26(24-30(28)44)14-12-10-6-2/h15-24H,5-14H2,1-4H3.
What are the key properties of 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 737.02 g/mol, XLogP of 13.29, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).