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

C82H90Br4N8O16S4 — CID 89296668

IUPAC4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCOCCOCCOCCBr)cc6)c(-c6ccc(OCCOCCOCCOCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCOCCOCCOCCBr)cc4)c(-c4ccc(OCCOCCOCCOCCBr)cc4)nc23)s1
InChIInChI=1S/C82H90Br4N8O16S4/c1-55-3-20-65(111-55)68-78-79(90-76(60-10-18-64(19-11-60)110-54-50-106-46-42-102-38-34-98-30-26-86)75(89-78)59-8-16-63(17-9-59)109-53-49-105-45-41-101-37-33-97-29-25-85)70(82-81(68)93-114-94-82)67-22-21-66(112-67)69-77-71(56(2)72-80(69)92-113-91-72)87-73(57-4-12-61(13-5-57)107-51-47-103-43-39-99-35-31-95-27-23-83)74(88-77)58-6-14-62(15-7-58)108-52-48-104-44-40-100-36-32-96-28-24-84/h3-22H,23-54H2,1-2H3
InChIKeyCAARSEYQHLFVDY-UHFFFAOYSA-N
MW1891.55 g/mol
LogP17.29
Rot. Bonds55

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

4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 89296668) has the molecular formula C82H90Br4N8O16S4 and a molecular weight of 1891.55 g/mol. Its IUPAC name is 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID89296668
Molecular FormulaC82H90Br4N8O16S4
Molecular Weight1891.55 g/mol
Exact Mass1886.21
IUPAC Name4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCOCCOCCOCCBr)cc6)c(-c6ccc(OCCOCCOCCOCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCOCCOCCOCCBr)cc4)c(-c4ccc(OCCOCCOCCOCCBr)cc4)nc23)s1
InChIInChI=1S/C82H90Br4N8O16S4/c1-55-3-20-65(111-55)68-78-79(90-76(60-10-18-64(19-11-60)110-54-50-106-46-42-102-38-34-98-30-26-86)75(89-78)59-8-16-63(17-9-59)109-53-49-105-45-41-101-37-33-97-29-25-85)70(82-81(68)93-114-94-82)67-22-21-66(112-67)69-77-71(56(2)72-80(69)92-113-91-72)87-73(57-4-12-61(13-5-57)107-51-47-103-43-39-99-35-31-95-27-23-83)74(88-77)58-6-14-62(15-7-58)108-52-48-104-44-40-100-36-32-96-28-24-84/h3-22H,23-54H2,1-2H3
InChIKeyCAARSEYQHLFVDY-UHFFFAOYSA-N
XLogP17.29
TPSA250.80 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds55
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.55
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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

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Related Compounds

4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67402937
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718
4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
CID 166983283
1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
CID 71377683
4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134536202
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
1-(2-bromoethoxymethoxy)-4-methylbenzene
CID 165356249
6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 139352086
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
5,7-bis(5-methylthiophen-2-yl)-2,3-diphenylthieno[3,4-b]pyrazine
CID 59779487

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 89296668) is 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is Cc1ccc(-c2c3nsnc3c(-c3ccc(-c4c5nsnc5c(C)c5nc(-c6ccc(OCCOCCOCCOCCBr)cc6)c(-c6ccc(OCCOCCOCCOCCBr)cc6)nc45)s3)c3nc(-c4ccc(OCCOCCOCCOCCBr)cc4)c(-c4ccc(OCCOCCOCCOCCBr)cc4)nc23)s1.
What is the InChIKey of 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is CAARSEYQHLFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H90Br4N8O16S4/c1-55-3-20-65(111-55)68-78-79(90-76(60-10-18-64(19-11-60)110-54-50-106-46-42-102-38-34-98-30-26-86)75(89-78)59-8-16-63(17-9-59)109-53-49-105-45-41-101-37-33-97-29-25-85)70(82-81(68)93-114-94-82)67-22-21-66(112-67)69-77-71(56(2)72-80(69)92-113-91-72)87-73(57-4-12-61(13-5-57)107-51-47-103-43-39-99-35-31-95-27-23-83)74(88-77)58-6-14-62(15-7-58)108-52-48-104-44-40-100-36-32-96-28-24-84/h3-22H,23-54H2,1-2H3.
What are the key properties of 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1891.55 g/mol, XLogP of 17.29, 55 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 89296668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).