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

C75H79F2N3OS3 — CID 159323979

IUPAC6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc(-c7ccc(C)s7)nc6)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C75H79F2N3OS3/c1-7-10-13-16-18-20-41-75(42-21-19-17-14-11-8-2)59-45-50(5)29-33-57(59)58-34-31-52(47-60(58)75)62-37-39-65(83-62)67-69(76)70(77)68(66-40-38-63(84-66)55-32-35-61(78-48-55)64-36-30-51(6)82-64)74-73(67)79-71(53-26-23-25-49(4)44-53)72(80-74)54-27-24-28-56(46-54)81-43-22-15-12-9-3/h23-40,44-48H,7-22,41-43H2,1-6H3
InChIKeySXZJIXNVRBERPD-UHFFFAOYSA-N
MW1172.67 g/mol
LogP23.81
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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline (PubChem CID 159323979) has the molecular formula C75H79F2N3OS3 and a molecular weight of 1172.67 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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline
PubChem CID159323979
Molecular FormulaC75H79F2N3OS3
Molecular Weight1172.67 g/mol
Exact Mass1171.54
IUPAC Name6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc(-c7ccc(C)s7)nc6)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C75H79F2N3OS3/c1-7-10-13-16-18-20-41-75(42-21-19-17-14-11-8-2)59-45-50(5)29-33-57(59)58-34-31-52(47-60(58)75)62-37-39-65(83-62)67-69(76)70(77)68(66-40-38-63(84-66)55-32-35-61(78-48-55)64-36-30-51(6)82-64)74-73(67)79-71(53-26-23-25-49(4)44-53)72(80-74)54-27-24-28-56(46-54)81-43-22-15-12-9-3/h23-40,44-48H,7-22,41-43H2,1-6H3
InChIKeySXZJIXNVRBERPD-UHFFFAOYSA-N
XLogP23.81
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.67
LogP ≤ 523.81
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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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
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
5,10-Bis(4-tert-butylphenyl)-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;5,7-bis(9,9'-spirobi[fluorene]-2-yl)thieno[3,4-b]pyrazine;5-[2,4-bis(trifluoromethyl)phenyl]-10-[4-methyl-2-(trifluoromethyl)phenyl]-17,19-bis(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;5,10-ditert-butyl-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;2,3-diphenyl-5,7-bis(9,9'-spirobi[fluorene]-2-yl)thieno[3,4-b]pyrazine
CID 162051928
4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
CID 153309694
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
8-[4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline
CID 159079100
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
5-[5-[4-[5-[8-[4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline
CID 159540201

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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline (CID 159323979) is 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc(-c7ccc(C)s7)nc6)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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline?
The InChIKey is SXZJIXNVRBERPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H79F2N3OS3/c1-7-10-13-16-18-20-41-75(42-21-19-17-14-11-8-2)59-45-50(5)29-33-57(59)58-34-31-52(47-60(58)75)62-37-39-65(83-62)67-69(76)70(77)68(66-40-38-63(84-66)55-32-35-61(78-48-55)64-36-30-51(6)82-64)74-73(67)79-71(53-26-23-25-49(4)44-53)72(80-74)54-27-24-28-56(46-54)81-43-22-15-12-9-3/h23-40,44-48H,7-22,41-43H2,1-6H3.
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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline has a molecular weight of 1172.67 g/mol, XLogP of 23.81, 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-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline is sourced from PubChem (CID 159323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).