6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione

C62H82N2O4 — CID 59660969

About 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione

6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 59660969) has the molecular formula C62H82N2O4 and a molecular weight of 919.35 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 59660969
• Molecular Formula: C62H82N2O4
• Molecular Weight: 919.35 g/mol
• Exact Mass: 918.63
• IUPAC Name: 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCOc1cc(Cc2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c(OCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)cc1C
• InChI: InChI=1S/C62H82N2O4/c1-8-11-14-17-20-23-35-62(36-24-21-18-15-12-9-2)54-40-45(4)29-31-49(54)50-32-30-47(43-55(50)62)42-48-44-57(67-38-25-22-19-16-13-10-3)46(5)41-58(48)68-39-37-64-60(65)52-28-26-27-51-56(63(6)7)34-33-53(59(51)52)61(64)66/h26-34,40-41,43-44H,8-25,35-39,42H2,1-7H3
• InChIKey: YVOXKJCERHBWPA-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.35
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione (CID 59660969) is 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione is CCCCCCCCOc1cc(Cc2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c(OCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)cc1C.

What is the InChIKey of 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is YVOXKJCERHBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N2O4/c1-8-11-14-17-20-23-35-62(36-24-21-18-15-12-9-2)54-40-45(4)29-31-49(54)50-32-30-47(43-55(50)62)42-48-44-57(67-38-25-22-19-16-13-10-3)46(5)41-58(48)68-39-37-64-60(65)52-28-26-27-51-56(63(6)7)34-33-53(59(51)52)61(64)66/h26-34,40-41,43-44H,8-25,35-39,42H2,1-7H3.

What are the key properties of 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione?

6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 919.35 g/mol, XLogP of 16.30, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59660969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).