2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine

C74H108N2 — CID 59188383

IUPAC2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)nc3CCCCCC)cc21
InChIInChI=1S/C74H108N2/c1-7-13-19-25-29-39-53-73(54-40-30-26-20-14-8-2)65-45-37-35-43-61(65)63-51-49-59(57-67(63)73)71-69(47-33-23-17-11-5)76-72(70(75-71)48-34-24-18-12-6)60-50-52-64-62-44-36-38-46-66(62)74(68(64)58-60,55-41-31-27-21-15-9-3)56-42-32-28-22-16-10-4/h35-38,43-46,49-52,57-58H,7-34,39-42,47-48,53-56H2,1-6H3
InChIKeyXNWOALGYYGPFPK-UHFFFAOYSA-N
MW1025.69 g/mol
LogP23.59
Rot. Bonds40

About 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine

2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine (PubChem CID 59188383) has the molecular formula C74H108N2 and a molecular weight of 1025.69 g/mol. Its IUPAC name is 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine.

Molecular Properties

Compound Name2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
PubChem CID59188383
Molecular FormulaC74H108N2
Molecular Weight1025.69 g/mol
Exact Mass1024.85
IUPAC Name2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)nc3CCCCCC)cc21
InChIInChI=1S/C74H108N2/c1-7-13-19-25-29-39-53-73(54-40-30-26-20-14-8-2)65-45-37-35-43-61(65)63-51-49-59(57-67(63)73)71-69(47-33-23-17-11-5)76-72(70(75-71)48-34-24-18-12-6)60-50-52-64-62-44-36-38-46-66(62)74(68(64)58-60,55-41-31-27-21-15-9-3)56-42-32-28-22-16-10-4/h35-38,43-46,49-52,57-58H,7-34,39-42,47-48,53-56H2,1-6H3
InChIKeyXNWOALGYYGPFPK-UHFFFAOYSA-N
XLogP23.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.69
LogP ≤ 523.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine?
The IUPAC name of 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine (CID 59188383) is 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine.
What is the SMILES notation for 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine?
The canonical SMILES for 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)nc3CCCCCC)cc21.
What is the InChIKey of 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine?
The InChIKey is XNWOALGYYGPFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H108N2/c1-7-13-19-25-29-39-53-73(54-40-30-26-20-14-8-2)65-45-37-35-43-61(65)63-51-49-59(57-67(63)73)71-69(47-33-23-17-11-5)76-72(70(75-71)48-34-24-18-12-6)60-50-52-64-62-44-36-38-46-66(62)74(68(64)58-60,55-41-31-27-21-15-9-3)56-42-32-28-22-16-10-4/h35-38,43-46,49-52,57-58H,7-34,39-42,47-48,53-56H2,1-6H3.
What are the key properties of 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine?
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine has a molecular weight of 1025.69 g/mol, XLogP of 23.59, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine is sourced from PubChem (CID 59188383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).