6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C58H66Br2N4O8S3 — CID 88904025

IUPAC6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCC(C)(C)c1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(C(C)(C)C)s4)c4nc(-c5ccc(OCCOCCOCCOCCBr)cc5)c(-c5ccc(OCCOCCOCCOCCBr)cc5)nc34)s2)cc1
InChIInChI=1S/C58H66Br2N4O8S3/c1-57(2,3)42-13-7-39(8-14-42)45-19-20-46(73-45)49-53-54(50(56-55(49)63-75-64-56)47-21-22-48(74-47)58(4,5)6)62-52(41-11-17-44(18-12-41)72-38-36-70-34-32-68-30-28-66-26-24-60)51(61-53)40-9-15-43(16-10-40)71-37-35-69-33-31-67-29-27-65-25-23-59/h7-22H,23-38H2,1-6H3
InChIKeyRFSUDTZVOYSOMK-UHFFFAOYSA-N
MW1203.20 g/mol
LogP14.33
Rot. Bonds29

About 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 88904025) has the molecular formula C58H66Br2N4O8S3 and a molecular weight of 1203.20 g/mol. Its IUPAC name is 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID88904025
Molecular FormulaC58H66Br2N4O8S3
Molecular Weight1203.20 g/mol
Exact Mass1200.24
IUPAC Name6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCC(C)(C)c1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(C(C)(C)C)s4)c4nc(-c5ccc(OCCOCCOCCOCCBr)cc5)c(-c5ccc(OCCOCCOCCOCCBr)cc5)nc34)s2)cc1
InChIInChI=1S/C58H66Br2N4O8S3/c1-57(2,3)42-13-7-39(8-14-42)45-19-20-46(73-45)49-53-54(50(56-55(49)63-75-64-56)47-21-22-48(74-47)58(4,5)6)62-52(41-11-17-44(18-12-41)72-38-36-70-34-32-68-30-28-66-26-24-60)51(61-53)40-9-15-43(16-10-40)71-37-35-69-33-31-67-29-27-65-25-23-59/h7-22H,23-38H2,1-6H3
InChIKeyRFSUDTZVOYSOMK-UHFFFAOYSA-N
XLogP14.33
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.20
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-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 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 88904025) is 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CC(C)(C)c1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(C(C)(C)C)s4)c4nc(-c5ccc(OCCOCCOCCOCCBr)cc5)c(-c5ccc(OCCOCCOCCOCCBr)cc5)nc34)s2)cc1.
What is the InChIKey of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is RFSUDTZVOYSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66Br2N4O8S3/c1-57(2,3)42-13-7-39(8-14-42)45-19-20-46(73-45)49-53-54(50(56-55(49)63-75-64-56)47-21-22-48(74-47)58(4,5)6)62-52(41-11-17-44(18-12-41)72-38-36-70-34-32-68-30-28-66-26-24-60)51(61-53)40-9-15-43(16-10-40)71-37-35-69-33-31-67-29-27-65-25-23-59/h7-22H,23-38H2,1-6H3.
What are the key properties of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1203.20 g/mol, XLogP of 14.33, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-[5-(4-tert-butylphenyl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 88904025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).