4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C61H82N6S3 — CID 88853508

IUPAC4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCc1nc2c(-c3ccc(C)s3)c3nsnc3c(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4nc(C)cnc4-5)s3)c2nc1CCCCCCCC
InChIInChI=1S/C61H82N6S3/c1-7-11-15-19-23-27-31-48-49(32-28-24-20-16-12-8-2)65-57-54(59-58(66-70-67-59)53(56(57)64-48)51-36-33-44(6)68-51)52-38-37-50(69-52)45-34-35-46-47(41-45)61(39-29-25-21-17-13-9-3,40-30-26-22-18-14-10-4)60-55(46)62-42-43(5)63-60/h33-38,41-42H,7-32,39-40H2,1-6H3
InChIKeyISXLHOSJQDANJJ-UHFFFAOYSA-N
MW995.57 g/mol
LogP19.74
Rot. Bonds31

About 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 88853508) has the molecular formula C61H82N6S3 and a molecular weight of 995.57 g/mol. Its IUPAC name is 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID88853508
Molecular FormulaC61H82N6S3
Molecular Weight995.57 g/mol
Exact Mass994.58
IUPAC Name4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCc1nc2c(-c3ccc(C)s3)c3nsnc3c(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4nc(C)cnc4-5)s3)c2nc1CCCCCCCC
InChIInChI=1S/C61H82N6S3/c1-7-11-15-19-23-27-31-48-49(32-28-24-20-16-12-8-2)65-57-54(59-58(66-70-67-59)53(56(57)64-48)51-36-33-44(6)68-51)52-38-37-50(69-52)45-34-35-46-47(41-45)61(39-29-25-21-17-13-9-3,40-30-26-22-18-14-10-4)60-55(46)62-42-43(5)63-60/h33-38,41-42H,7-32,39-40H2,1-6H3
InChIKeyISXLHOSJQDANJJ-UHFFFAOYSA-N
XLogP19.74
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.57
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Related Compounds

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
5-[5-[7-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-3,6-dioctylthieno[3,2-b]thiophen-5-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,3-dioctylthieno[3,4-b]pyrazine
CID 89349033
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
4-[5-(5-methyl-7,7-dioctylbenzo[g]fluoren-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58261060
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 58500668
6,7-difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857421
4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole
CID 90211069
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 88853508) is 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCc1nc2c(-c3ccc(C)s3)c3nsnc3c(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4nc(C)cnc4-5)s3)c2nc1CCCCCCCC.
What is the InChIKey of 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is ISXLHOSJQDANJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H82N6S3/c1-7-11-15-19-23-27-31-48-49(32-28-24-20-16-12-8-2)65-57-54(59-58(66-70-67-59)53(56(57)64-48)51-36-33-44(6)68-51)52-38-37-50(69-52)45-34-35-46-47(41-45)61(39-29-25-21-17-13-9-3,40-30-26-22-18-14-10-4)60-55(46)62-42-43(5)63-60/h33-38,41-42H,7-32,39-40H2,1-6H3.
What are the key properties of 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 995.57 g/mol, XLogP of 19.74, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methyl-9,9-dioctylindeno[1,2-b]pyrazin-7-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 88853508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).