2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine

C92H106N2 — CID 118345499

About 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine

2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 118345499) has the molecular formula C92H106N2 and a molecular weight of 1239.87 g/mol. Its IUPAC name is 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 118345499
• Molecular Formula: C92H106N2
• Molecular Weight: 1239.87 g/mol
• Exact Mass: 1238.84
• IUPAC Name: 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc7c(C)cccc67)ccc4-5)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C92H106N2/c1-7-11-15-19-23-33-55-91(56-34-24-20-16-12-8-2)84-59-67(5)47-51-80(84)81-52-48-71(63-85(81)91)74-60-75(62-76(61-74)90-93-88(69-40-29-27-30-41-69)66-89(94-90)70-42-31-28-32-43-70)72-49-53-82-83-54-50-73(78-45-38-44-77-68(6)39-37-46-79(77)78)65-87(83)92(86(82)64-72,57-35-25-21-17-13-9-3)58-36-26-22-18-14-10-4/h27-32,37-54,59-66H,7-26,33-36,55-58H2,1-6H3
• InChIKey: ZEGZYASPCYLCNF-UHFFFAOYSA-N
• XLogP: 27.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.87
LogP ≤ 5	27.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine (CID 118345499) is 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc7c(C)cccc67)ccc4-5)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21.

What is the InChIKey of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is ZEGZYASPCYLCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H106N2/c1-7-11-15-19-23-33-55-91(56-34-24-20-16-12-8-2)84-59-67(5)47-51-80(84)81-52-48-71(63-85(81)91)74-60-75(62-76(61-74)90-93-88(69-40-29-27-30-41-69)66-89(94-90)70-42-31-28-32-43-70)72-49-53-82-83-54-50-73(78-45-38-44-77-68(6)39-37-46-79(77)78)65-87(83)92(86(82)64-72,57-35-25-21-17-13-9-3)58-36-26-22-18-14-10-4/h27-32,37-54,59-66H,7-26,33-36,55-58H2,1-6H3.

What are the key properties of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?

2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 1239.87 g/mol, XLogP of 27.78, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 118345499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).