4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C62H50Br4N8O4S4 — CID 89296667

IUPAC4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCCBr)cc6)c(-c6ccc(OCCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCCBr)cc4)c(-c4ccc(OCCCBr)cc4)nc23)s1
InChIInChI=1S/C62H50Br4N8O4S4/c1-35-7-24-45(79-35)48-58-59(70-56(40-14-22-44(23-15-40)78-34-6-30-66)55(69-58)39-12-20-43(21-13-39)77-33-5-29-65)50(62-61(48)73-82-74-62)47-26-25-46(80-47)49-57-51(36(2)52-60(49)72-81-71-52)67-53(37-8-16-41(17-9-37)75-31-3-27-63)54(68-57)38-10-18-42(19-11-38)76-32-4-28-64/h7-26H,3-6,27-34H2,1-2H3
InChIKeyQGOAYDZVJUPBTK-UHFFFAOYSA-N
MW1419.02 g/mol
LogP18.65
Rot. Bonds23

About 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 89296667) has the molecular formula C62H50Br4N8O4S4 and a molecular weight of 1419.02 g/mol. Its IUPAC name is 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID89296667
Molecular FormulaC62H50Br4N8O4S4
Molecular Weight1419.02 g/mol
Exact Mass1413.96
IUPAC Name4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCCBr)cc6)c(-c6ccc(OCCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCCBr)cc4)c(-c4ccc(OCCCBr)cc4)nc23)s1
InChIInChI=1S/C62H50Br4N8O4S4/c1-35-7-24-45(79-35)48-58-59(70-56(40-14-22-44(23-15-40)78-34-6-30-66)55(69-58)39-12-20-43(21-13-39)77-33-5-29-65)50(62-61(48)73-82-74-62)47-26-25-46(80-47)49-57-51(36(2)52-60(49)72-81-71-52)67-53(37-8-16-41(17-9-37)75-31-3-27-63)54(68-57)38-10-18-42(19-11-38)76-32-4-28-64/h7-26H,3-6,27-34H2,1-2H3
InChIKeyQGOAYDZVJUPBTK-UHFFFAOYSA-N
XLogP18.65
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.02
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-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-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 89296667) is 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is Cc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCCBr)cc6)c(-c6ccc(OCCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCCBr)cc4)c(-c4ccc(OCCCBr)cc4)nc23)s1.
What is the InChIKey of 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is QGOAYDZVJUPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50Br4N8O4S4/c1-35-7-24-45(79-35)48-58-59(70-56(40-14-22-44(23-15-40)78-34-6-30-66)55(69-58)39-12-20-43(21-13-39)77-33-5-29-65)50(62-61(48)73-82-74-62)47-26-25-46(80-47)49-57-51(36(2)52-60(49)72-81-71-52)67-53(37-8-16-41(17-9-37)75-31-3-27-63)54(68-57)38-10-18-42(19-11-38)76-32-4-28-64/h7-26H,3-6,27-34H2,1-2H3.
What are the key properties of 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1419.02 g/mol, XLogP of 18.65, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6,7-bis[4-(3-bromopropoxy)phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-(3-bromopropoxy)phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 89296667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).