2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene

C98H110 — CID 140686917

About 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene

2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene (PubChem CID 140686917) has the molecular formula C98H110 and a molecular weight of 1287.96 g/mol. Its IUPAC name is 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene.

Molecular Properties

• Compound Name: 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
• PubChem CID: 140686917
• Molecular Formula: C98H110
• Molecular Weight: 1287.96 g/mol
• Exact Mass: 1286.86
• IUPAC Name: 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(/C=C/c7ccc(C)cc7)cc6)ccc4-5)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21
• InChI: InChI=1S/C98H110/c1-7-11-15-19-23-31-59-97(60-32-24-20-16-12-8-2)93-63-72(6)41-54-88(93)89-57-52-78(69-95(89)97)81-64-80(76-50-55-87-85-37-28-27-35-83(85)84-36-29-30-38-86(84)92(87)67-76)65-82(66-81)79-53-58-91-90-56-51-77(75-48-46-74(47-49-75)45-44-73-42-39-71(5)40-43-73)68-94(90)98(96(91)70-79,61-33-25-21-17-13-9-3)62-34-26-22-18-14-10-4/h27-30,35-58,63-70H,7-26,31-34,59-62H2,1-6H3/b45-44+
• InChIKey: SYUCDRVYEZULOG-JQOKOOLQSA-N
• XLogP: 30.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.96
LogP ≤ 5	30.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene?

The IUPAC name of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene (CID 140686917) is 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene.

What is the SMILES notation for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene?

The canonical SMILES for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(/C=C/c7ccc(C)cc7)cc6)ccc4-5)cc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc21.

What is the InChIKey of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene?

The InChIKey is SYUCDRVYEZULOG-JQOKOOLQSA-N. The full InChI is InChI=1S/C98H110/c1-7-11-15-19-23-31-59-97(60-32-24-20-16-12-8-2)93-63-72(6)41-54-88(93)89-57-52-78(69-95(89)97)81-64-80(76-50-55-87-85-37-28-27-35-83(85)84-36-29-30-38-86(84)92(87)67-76)65-82(66-81)79-53-58-91-90-56-51-77(75-48-46-74(47-49-75)45-44-73-42-39-71(5)40-43-73)68-94(90)98(96(91)70-79,61-33-25-21-17-13-9-3)62-34-26-22-18-14-10-4/h27-30,35-58,63-70H,7-26,31-34,59-62H2,1-6H3/b45-44+.

What are the key properties of 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene?

2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene has a molecular weight of 1287.96 g/mol, XLogP of 30.14, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene is sourced from PubChem (CID 140686917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).