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

C64H84N2O5 — CID 59660973

IUPAC2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1cc(Cc2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c(OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1C
InChIInChI=1S/C64H84N2O5/c1-6-9-12-15-18-21-33-64(34-22-19-16-13-10-7-2)56-42-47(4)27-29-51(56)52-30-28-49(45-57(52)64)44-50-46-59(70-38-23-20-17-14-11-8-3)48(5)43-60(50)71-41-37-66-62(67)54-26-24-25-53-58(65-35-39-69-40-36-65)32-31-55(61(53)54)63(66)68/h24-32,42-43,45-46H,6-23,33-41,44H2,1-5H3
InChIKeyQHYJQYOUUWJBEB-UHFFFAOYSA-N
MW961.38 g/mol
LogP16.07
Rot. Bonds29

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

2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 59660973) has the molecular formula C64H84N2O5 and a molecular weight of 961.38 g/mol. Its IUPAC name is 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID59660973
Molecular FormulaC64H84N2O5
Molecular Weight961.38 g/mol
Exact Mass960.64
IUPAC Name2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1cc(Cc2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c(OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1C
InChIInChI=1S/C64H84N2O5/c1-6-9-12-15-18-21-33-64(34-22-19-16-13-10-7-2)56-42-47(4)27-29-51(56)52-30-28-49(45-57(52)64)44-50-46-59(70-38-23-20-17-14-11-8-3)48(5)43-60(50)71-41-37-66-62(67)54-26-24-25-53-58(65-35-39-69-40-36-65)32-31-55(61(53)54)63(66)68/h24-32,42-43,45-46H,6-23,33-41,44H2,1-5H3
InChIKeyQHYJQYOUUWJBEB-UHFFFAOYSA-N
XLogP16.07
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.38
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 59660973) is 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is CCCCCCCCOc1cc(Cc2ccc3c(c2)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-3)c(OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1C.
What is the InChIKey of 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is QHYJQYOUUWJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N2O5/c1-6-9-12-15-18-21-33-64(34-22-19-16-13-10-7-2)56-42-47(4)27-29-51(56)52-30-28-49(45-57(52)64)44-50-46-59(70-38-23-20-17-14-11-8-3)48(5)43-60(50)71-41-37-66-62(67)54-26-24-25-53-58(65-35-39-69-40-36-65)32-31-55(61(53)54)63(66)68/h24-32,42-43,45-46H,6-23,33-41,44H2,1-5H3.
What are the key properties of 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 961.38 g/mol, XLogP of 16.07, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-methyl-2-[(7-methyl-9,9-dioctylfluoren-2-yl)methyl]-4-octoxyphenoxy]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).