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

C40H38F2N4S3 — CID 134531199

IUPAC4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C40H38F2N4S3/c1-5-7-9-11-25-13-15-27(29(41)21-25)31-17-19-33(47-31)35-37-38(44-24(4)23(3)43-37)36(40-39(35)45-49-46-40)34-20-18-32(48-34)28-16-14-26(22-30(28)42)12-10-8-6-2/h13-22H,5-12H2,1-4H3
InChIKeyMWYRZZMVHXUNAZ-UHFFFAOYSA-N
MW708.97 g/mol
LogP12.79
Rot. Bonds12

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

4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531199) has the molecular formula C40H38F2N4S3 and a molecular weight of 708.97 g/mol. Its IUPAC name is 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134531199
Molecular FormulaC40H38F2N4S3
Molecular Weight708.97 g/mol
Exact Mass708.22
IUPAC Name4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C40H38F2N4S3/c1-5-7-9-11-25-13-15-27(29(41)21-25)31-17-19-33(47-31)35-37-38(44-24(4)23(3)43-37)36(40-39(35)45-49-46-40)34-20-18-32(48-34)28-16-14-26(22-30(28)42)12-10-8-6-2/h13-22H,5-12H2,1-4H3
InChIKeyMWYRZZMVHXUNAZ-UHFFFAOYSA-N
XLogP12.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 512.79
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 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531199) is 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is MWYRZZMVHXUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N4S3/c1-5-7-9-11-25-13-15-27(29(41)21-25)31-17-19-33(47-31)35-37-38(44-24(4)23(3)43-37)36(40-39(35)45-49-46-40)34-20-18-32(48-34)28-16-14-26(22-30(28)42)12-10-8-6-2/h13-22H,5-12H2,1-4H3.
What are the key properties of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 708.97 g/mol, XLogP of 12.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).