2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine

C88H122N4 — CID 59155445

IUPAC2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3nc(C)cc(C)n3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6nc(C)cc(C)n6)ccc4-5)cc3CCCCCC)cc21
InChIInChI=1S/C88H122N4/c1-11-17-23-29-33-39-53-87(54-40-34-30-24-18-12-2)81-61-71(45-49-75(81)77-51-47-73(63-83(77)87)85-89-65(7)57-66(8)90-85)79-59-70(44-38-28-22-16-6)80(60-69(79)43-37-27-21-15-5)72-46-50-76-78-52-48-74(86-91-67(9)58-68(10)92-86)64-84(78)88(82(76)62-72,55-41-35-31-25-19-13-3)56-42-36-32-26-20-14-4/h45-52,57-64H,11-44,53-56H2,1-10H3
InChIKeyQPJPMUATXFONPB-UHFFFAOYSA-N
MW1235.97 g/mol
LogP26.95
Rot. Bonds42

About 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine

2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine (PubChem CID 59155445) has the molecular formula C88H122N4 and a molecular weight of 1235.97 g/mol. Its IUPAC name is 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine
PubChem CID59155445
Molecular FormulaC88H122N4
Molecular Weight1235.97 g/mol
Exact Mass1234.97
IUPAC Name2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3nc(C)cc(C)n3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6nc(C)cc(C)n6)ccc4-5)cc3CCCCCC)cc21
InChIInChI=1S/C88H122N4/c1-11-17-23-29-33-39-53-87(54-40-34-30-24-18-12-2)81-61-71(45-49-75(81)77-51-47-73(63-83(77)87)85-89-65(7)57-66(8)90-85)79-59-70(44-38-28-22-16-6)80(60-69(79)43-37-27-21-15-5)72-46-50-76-78-52-48-74(86-91-67(9)58-68(10)92-86)64-84(78)88(82(76)62-72,55-41-35-31-25-19-13-3)56-42-36-32-26-20-14-4/h45-52,57-64H,11-44,53-56H2,1-10H3
InChIKeyQPJPMUATXFONPB-UHFFFAOYSA-N
XLogP26.95
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.97
LogP ≤ 526.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine (CID 59155445) is 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3nc(C)cc(C)n3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6nc(C)cc(C)n6)ccc4-5)cc3CCCCCC)cc21.
What is the InChIKey of 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine?
The InChIKey is QPJPMUATXFONPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H122N4/c1-11-17-23-29-33-39-53-87(54-40-34-30-24-18-12-2)81-61-71(45-49-75(81)77-51-47-73(63-83(77)87)85-89-65(7)57-66(8)90-85)79-59-70(44-38-28-22-16-6)80(60-69(79)43-37-27-21-15-5)72-46-50-76-78-52-48-74(86-91-67(9)58-68(10)92-86)64-84(78)88(82(76)62-72,55-41-35-31-25-19-13-3)56-42-36-32-26-20-14-4/h45-52,57-64H,11-44,53-56H2,1-10H3.
What are the key properties of 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine?
2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine has a molecular weight of 1235.97 g/mol, XLogP of 26.95, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[7-(4,6-dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 59155445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).