2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C38H15F13N2O6 — CID 58422098

IUPAC2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(-n3c(=O)c4c(Oc5c(F)c(F)c(F)c(F)c5F)c5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)18-19(37(53)57)31(59-33-28(47)24(43)21(40)25(44)29(33)48)17-16(34(54)52(3)35(17)55)30(18)58-32-26(45)22(41)20(39)23(42)27(32)46/h4-9H,1-3H3
InChIKeyPGTZFMZRRXQORM-UHFFFAOYSA-N
MW842.52 g/mol
LogP8.72
Rot. Bonds6

About 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58422098) has the molecular formula C38H15F13N2O6 and a molecular weight of 842.52 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58422098
Molecular FormulaC38H15F13N2O6
Molecular Weight842.52 g/mol
Exact Mass842.07
IUPAC Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(-n3c(=O)c4c(Oc5c(F)c(F)c(F)c(F)c5F)c5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)18-19(37(53)57)31(59-33-28(47)24(43)21(40)25(44)29(33)48)17-16(34(54)52(3)35(17)55)30(18)58-32-26(45)22(41)20(39)23(42)27(32)46/h4-9H,1-3H3
InChIKeyPGTZFMZRRXQORM-UHFFFAOYSA-N
XLogP8.72
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.52
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58422098) is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(-c2ccc(-n3c(=O)c4c(Oc5c(F)c(F)c(F)c(F)c5F)c5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is PGTZFMZRRXQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)18-19(37(53)57)31(59-33-28(47)24(43)21(40)25(44)29(33)48)17-16(34(54)52(3)35(17)55)30(18)58-32-26(45)22(41)20(39)23(42)27(32)46/h4-9H,1-3H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 842.52 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-4,8-bis(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58422098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).