2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C55H56F6N2O6 — CID 88547860

IUPAC2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(c2ccc(OCCCCCCCCc3ccccc3)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCCCCCCCc1ccccc1
InChIInChI=1S/C55H56F6N2O6/c1-37-33-40(27-29-47(37)68-31-19-9-5-3-7-13-21-38-23-15-11-16-24-38)53(54(56,57)58,55(59,60)61)41-28-30-48(69-32-20-10-6-4-8-14-22-39-25-17-12-18-26-39)46(34-41)63-51(66)44-35-42-43(36-45(44)52(63)67)50(65)62(2)49(42)64/h11-12,15-18,23-30,33-36H,3-10,13-14,19-22,31-32H2,1-2H3
InChIKeyXDMLTCWEACIIES-UHFFFAOYSA-N
MW955.05 g/mol
LogP12.08
Rot. Bonds23

About 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 88547860) has the molecular formula C55H56F6N2O6 and a molecular weight of 955.05 g/mol. Its IUPAC name is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID88547860
Molecular FormulaC55H56F6N2O6
Molecular Weight955.05 g/mol
Exact Mass954.40
IUPAC Name2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(c2ccc(OCCCCCCCCc3ccccc3)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCCCCCCCc1ccccc1
InChIInChI=1S/C55H56F6N2O6/c1-37-33-40(27-29-47(37)68-31-19-9-5-3-7-13-21-38-23-15-11-16-24-38)53(54(56,57)58,55(59,60)61)41-28-30-48(69-32-20-10-6-4-8-14-22-39-25-17-12-18-26-39)46(34-41)63-51(66)44-35-42-43(36-45(44)52(63)67)50(65)62(2)49(42)64/h11-12,15-18,23-30,33-36H,3-10,13-14,19-22,31-32H2,1-2H3
InChIKeyXDMLTCWEACIIES-UHFFFAOYSA-N
XLogP12.08
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.05
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 88547860) is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1cc(C(c2ccc(OCCCCCCCCc3ccccc3)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OCCCCCCCCc1ccccc1.
What is the InChIKey of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is XDMLTCWEACIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F6N2O6/c1-37-33-40(27-29-47(37)68-31-19-9-5-3-7-13-21-38-23-15-11-16-24-38)53(54(56,57)58,55(59,60)61)41-28-30-48(69-32-20-10-6-4-8-14-22-39-25-17-12-18-26-39)46(34-41)63-51(66)44-35-42-43(36-45(44)52(63)67)50(65)62(2)49(42)64/h11-12,15-18,23-30,33-36H,3-10,13-14,19-22,31-32H2,1-2H3.
What are the key properties of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 955.05 g/mol, XLogP of 12.08, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-(8-phenyloctoxy)phenyl]propan-2-yl]-2-(8-phenyloctoxy)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 88547860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).