6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline

C79H81F2N3OS3 — CID 159323980

IUPAC6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6cnc(-c7ccc(C)s7)c7ccccc67)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C79H81F2N3OS3/c1-7-10-13-16-18-22-43-79(44-23-19-17-14-11-8-2)63-47-52(5)33-36-59(63)60-37-35-54(49-64(60)79)65-39-41-67(87-65)70-72(80)73(81)71(68-42-40-66(88-68)62-50-82-76(69-38-34-53(6)86-69)61-32-21-20-31-58(61)62)78-77(70)83-74(55-28-25-27-51(4)46-55)75(84-78)56-29-26-30-57(48-56)85-45-24-15-12-9-3/h20-21,25-42,46-50H,7-19,22-24,43-45H2,1-6H3
InChIKeyJSGFUIAXNPKNJJ-UHFFFAOYSA-N
MW1222.73 g/mol
LogP24.96
Rot. Bonds27

About 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline

6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline (PubChem CID 159323980) has the molecular formula C79H81F2N3OS3 and a molecular weight of 1222.73 g/mol. Its IUPAC name is 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline
PubChem CID159323980
Molecular FormulaC79H81F2N3OS3
Molecular Weight1222.73 g/mol
Exact Mass1221.55
IUPAC Name6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6cnc(-c7ccc(C)s7)c7ccccc67)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C79H81F2N3OS3/c1-7-10-13-16-18-22-43-79(44-23-19-17-14-11-8-2)63-47-52(5)33-36-59(63)60-37-35-54(49-64(60)79)65-39-41-67(87-65)70-72(80)73(81)71(68-42-40-66(88-68)62-50-82-76(69-38-34-53(6)86-69)61-32-21-20-31-58(61)62)78-77(70)83-74(55-28-25-27-51(4)46-55)75(84-78)56-29-26-30-57(48-56)85-45-24-15-12-9-3/h20-21,25-42,46-50H,7-19,22-24,43-45H2,1-6H3
InChIKeyJSGFUIAXNPKNJJ-UHFFFAOYSA-N
XLogP24.96
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.73
LogP ≤ 524.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline with MolForge

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Related Compounds

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
6,7-Difluoro-2,3-bis(3-(hexyloxy)phenyl)-5,8-di(thiophen-2-yl)quinoxaline
CID 154704262
5-[4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline
CID 158343941
6,7-Difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 158450989
5-[4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline
CID 160919921
5-[5-[4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
CID 122379775
5-[5-[5-[4,8-Bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline
CID 122379777
5-[5-[4,8-Bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
CID 122403090
Tributyl-[5-[2-[8-[5-[2,3-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]-6-methyl-4-(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]silane
CID 157687319
8-[4,8-Bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxaline
CID 158251608
8-[5-[4,8-Bis(5-methylthiophen-2-yl)-2-propan-2-ylthieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-6,7-difluoro-2-(3-methylphenyl)-3-(3-octoxyphenyl)-5-(5-propan-2-ylthiophen-2-yl)quinoxaline
CID 158525041
5-[4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline
CID 158924323

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline?
The IUPAC name of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline (CID 159323980) is 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline.
What is the SMILES notation for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline?
The canonical SMILES for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6cnc(-c7ccc(C)s7)c7ccccc67)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline?
The InChIKey is JSGFUIAXNPKNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H81F2N3OS3/c1-7-10-13-16-18-22-43-79(44-23-19-17-14-11-8-2)63-47-52(5)33-36-59(63)60-37-35-54(49-64(60)79)65-39-41-67(87-65)70-72(80)73(81)71(68-42-40-66(88-68)62-50-82-76(69-38-34-53(6)86-69)61-32-21-20-31-58(61)62)78-77(70)83-74(55-28-25-27-51(4)46-55)75(84-78)56-29-26-30-57(48-56)85-45-24-15-12-9-3/h20-21,25-42,46-50H,7-19,22-24,43-45H2,1-6H3.
What are the key properties of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline?
6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline has a molecular weight of 1222.73 g/mol, XLogP of 24.96, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[1-(5-methylthiophen-2-yl)isoquinolin-4-yl]thiophen-2-yl]quinoxaline is sourced from PubChem (CID 159323980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).