2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C45H36F6N2O6 — CID 58979850

IUPAC2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C45H36F6N2O6/c1-21-9-11-35(33(13-21)44(46,47)48)58-37-22(2)14-26(15-23(37)3)43(6,7)27-16-24(4)38(25(5)17-27)59-36-12-10-28(18-34(36)45(49,50)51)53-41(56)31-19-29-30(20-32(31)42(53)57)40(55)52(8)39(29)54/h9-20H,1-8H3
InChIKeyYSWIFEZWZWEQHT-UHFFFAOYSA-N
MW814.78 g/mol
LogP9.93
Rot. Bonds7

About 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58979850) has the molecular formula C45H36F6N2O6 and a molecular weight of 814.78 g/mol. Its IUPAC name is 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58979850
Molecular FormulaC45H36F6N2O6
Molecular Weight814.78 g/mol
Exact Mass814.25
IUPAC Name2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C45H36F6N2O6/c1-21-9-11-35(33(13-21)44(46,47)48)58-37-22(2)14-26(15-23(37)3)43(6,7)27-16-24(4)38(25(5)17-27)59-36-12-10-28(18-34(36)45(49,50)51)53-41(56)31-19-29-30(20-32(31)42(53)57)40(55)52(8)39(29)54/h9-20H,1-8H3
InChIKeyYSWIFEZWZWEQHT-UHFFFAOYSA-N
XLogP9.93
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.78
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)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-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58979850) is 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YSWIFEZWZWEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N2O6/c1-21-9-11-35(33(13-21)44(46,47)48)58-37-22(2)14-26(15-23(37)3)43(6,7)27-16-24(4)38(25(5)17-27)59-36-12-10-28(18-34(36)45(49,50)51)53-41(56)31-19-29-30(20-32(31)42(53)57)40(55)52(8)39(29)54/h9-20H,1-8H3.
What are the key properties of 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 814.78 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58979850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).