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

C112H158N2S5 — CID 89349033

IUPAC5-[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
SMILESCCCCCCCCc1nc2c(-c3ccc(C)s3)sc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6sc7c(CCCCCCCC)c(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(C)ccc8-9)sc7c6CCCCCCCC)ccc4-5)s3)c2nc1CCCCCCCC
InChIInChI=1S/C112H158N2S5/c1-11-19-27-35-43-51-59-92-105(86-66-70-90-88-68-63-83(9)79-94(88)111(96(90)81-86,75-55-47-39-31-23-15-5)76-56-48-40-32-24-16-6)117-108-93(60-52-44-36-28-20-12-2)106(118-107(92)108)87-67-71-91-89-69-65-85(80-95(89)112(97(91)82-87,77-57-49-41-33-25-17-7)78-58-50-42-34-26-18-8)100-73-74-102(116-100)110-104-103(109(119-110)101-72-64-84(10)115-101)113-98(61-53-45-37-29-21-13-3)99(114-104)62-54-46-38-30-22-14-4/h63-74,79-82H,11-62,75-78H2,1-10H3
InChIKeyBZEGKOJUNSFYBJ-UHFFFAOYSA-N
MW1692.84 g/mol
LogP39.19
Rot. Bonds61

About 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

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 (PubChem CID 89349033) has the molecular formula C112H158N2S5 and a molecular weight of 1692.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID89349033
Molecular FormulaC112H158N2S5
Molecular Weight1692.84 g/mol
Exact Mass1691.10
IUPAC Name5-[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
SMILESCCCCCCCCc1nc2c(-c3ccc(C)s3)sc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6sc7c(CCCCCCCC)c(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(C)ccc8-9)sc7c6CCCCCCCC)ccc4-5)s3)c2nc1CCCCCCCC
InChIInChI=1S/C112H158N2S5/c1-11-19-27-35-43-51-59-92-105(86-66-70-90-88-68-63-83(9)79-94(88)111(96(90)81-86,75-55-47-39-31-23-15-5)76-56-48-40-32-24-16-6)117-108-93(60-52-44-36-28-20-12-2)106(118-107(92)108)87-67-71-91-89-69-65-85(80-95(89)112(97(91)82-87,77-57-49-41-33-25-17-7)78-58-50-42-34-26-18-8)100-73-74-102(116-100)110-104-103(109(119-110)101-72-64-84(10)115-101)113-98(61-53-45-37-29-21-13-3)99(114-104)62-54-46-38-30-22-14-4/h63-74,79-82H,11-62,75-78H2,1-10H3
InChIKeyBZEGKOJUNSFYBJ-UHFFFAOYSA-N
XLogP39.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds61
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001692.84
LogP ≤ 539.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
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
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
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500651
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-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
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
2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500640
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500715
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1nc2c(-c3ccc(C)s3)sc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6sc7c(CCCCCCCC)c(-c8ccc9c(c8)C(CCCCCCCC)(CCCCCCCC)c8cc(C)ccc8-9)sc7c6CCCCCCCC)ccc4-5)s3)c2nc1CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is BZEGKOJUNSFYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H158N2S5/c1-11-19-27-35-43-51-59-92-105(86-66-70-90-88-68-63-83(9)79-94(88)111(96(90)81-86,75-55-47-39-31-23-15-5)76-56-48-40-32-24-16-6)117-108-93(60-52-44-36-28-20-12-2)106(118-107(92)108)87-67-71-91-89-69-65-85(80-95(89)112(97(91)82-87,77-57-49-41-33-25-17-7)78-58-50-42-34-26-18-8)100-73-74-102(116-100)110-104-103(109(119-110)101-72-64-84(10)115-101)113-98(61-53-45-37-29-21-13-3)99(114-104)62-54-46-38-30-22-14-4/h63-74,79-82H,11-62,75-78H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1692.84 g/mol, XLogP of 39.19, 61 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89349033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).