5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine

C71H88N2O2S3 — CID 102165525

IUPAC5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4sc(-c5cccs5)c5nc(-c6ccc(OCC(CC)CCCC)cc6)c(-c6ccc(OCC(CC)CCCC)cc6)nc45)s3)cc21
InChIInChI=1S/C71H88N2O2S3/c1-7-13-17-19-21-25-45-71(46-26-22-20-18-14-8-2)60-31-24-23-30-58(60)59-42-37-55(48-61(59)71)62-43-44-64(77-62)70-68-67(69(78-70)63-32-27-47-76-63)72-65(53-33-38-56(39-34-53)74-49-51(11-5)28-15-9-3)66(73-68)54-35-40-57(41-36-54)75-50-52(12-6)29-16-10-4/h23-24,27,30-44,47-48,51-52H,7-22,25-26,28-29,45-46,49-50H2,1-6H3
InChIKeyABRZWQDNVMVYEW-UHFFFAOYSA-N
MW1097.70 g/mol
LogP23.11
Rot. Bonds33

About 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine

5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine (PubChem CID 102165525) has the molecular formula C71H88N2O2S3 and a molecular weight of 1097.70 g/mol. Its IUPAC name is 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine.

Molecular Properties

Compound Name5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine
PubChem CID102165525
Molecular FormulaC71H88N2O2S3
Molecular Weight1097.70 g/mol
Exact Mass1096.60
IUPAC Name5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4sc(-c5cccs5)c5nc(-c6ccc(OCC(CC)CCCC)cc6)c(-c6ccc(OCC(CC)CCCC)cc6)nc45)s3)cc21
InChIInChI=1S/C71H88N2O2S3/c1-7-13-17-19-21-25-45-71(46-26-22-20-18-14-8-2)60-31-24-23-30-58(60)59-42-37-55(48-61(59)71)62-43-44-64(77-62)70-68-67(69(78-70)63-32-27-47-76-63)72-65(53-33-38-56(39-34-53)74-49-51(11-5)28-15-9-3)66(73-68)54-35-40-57(41-36-54)75-50-52(12-6)29-16-10-4/h23-24,27,30-44,47-48,51-52H,7-22,25-26,28-29,45-46,49-50H2,1-6H3
InChIKeyABRZWQDNVMVYEW-UHFFFAOYSA-N
XLogP23.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.70
LogP ≤ 523.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine?
The IUPAC name of 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine (CID 102165525) is 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine.
What is the SMILES notation for 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine?
The canonical SMILES for 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4sc(-c5cccs5)c5nc(-c6ccc(OCC(CC)CCCC)cc6)c(-c6ccc(OCC(CC)CCCC)cc6)nc45)s3)cc21.
What is the InChIKey of 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine?
The InChIKey is ABRZWQDNVMVYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H88N2O2S3/c1-7-13-17-19-21-25-45-71(46-26-22-20-18-14-8-2)60-31-24-23-30-58(60)59-42-37-55(48-61(59)71)62-43-44-64(77-62)70-68-67(69(78-70)63-32-27-47-76-63)72-65(53-33-38-56(39-34-53)74-49-51(11-5)28-15-9-3)66(73-68)54-35-40-57(41-36-54)75-50-52(12-6)29-16-10-4/h23-24,27,30-44,47-48,51-52H,7-22,25-26,28-29,45-46,49-50H2,1-6H3.
What are the key properties of 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine?
5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine has a molecular weight of 1097.70 g/mol, XLogP of 23.11, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine is sourced from PubChem (CID 102165525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).