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

C26H14F6N2O4 — CID 87350396

IUPAC2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H14F6N2O4/c27-25(28,29)15-5-1-13(2-6-15)11-33-21(35)17-9-19-20(10-18(17)22(33)36)24(38)34(23(19)37)12-14-3-7-16(8-4-14)26(30,31)32/h1-10H,11-12H2
InChIKeyADAIOOQMFOINIT-UHFFFAOYSA-N
MW532.40 g/mol
LogP4.05
Rot. Bonds4

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

2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 87350396) has the molecular formula C26H14F6N2O4 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID87350396
Molecular FormulaC26H14F6N2O4
Molecular Weight532.40 g/mol
Exact Mass532.09
IUPAC Name2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H14F6N2O4/c27-25(28,29)15-5-1-13(2-6-15)11-33-21(35)17-9-19-20(10-18(17)22(33)36)24(38)34(23(19)37)12-14-3-7-16(8-4-14)26(30,31)32/h1-10H,11-12H2
InChIKeyADAIOOQMFOINIT-UHFFFAOYSA-N
XLogP4.05
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 87350396) is 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ADAIOOQMFOINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O4/c27-25(28,29)15-5-1-13(2-6-15)11-33-21(35)17-9-19-20(10-18(17)22(33)36)24(38)34(23(19)37)12-14-3-7-16(8-4-14)26(30,31)32/h1-10H,11-12H2.
What are the key properties of 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 532.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 87350396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).