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

C28H36N2O4 — CID 3573126

IUPAC2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1CC(n2c(=O)c3cc4c(=O)n(C5CC(C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3
InChIKeyZXKJKTFZHNJUTN-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.69
Rot. Bonds2

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

2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 3573126) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID3573126
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1CC(n2c(=O)c3cc4c(=O)n(C5CC(C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1
InChIInChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3
InChIKeyZXKJKTFZHNJUTN-UHFFFAOYSA-N
XLogP4.69
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 3573126) is 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC1CC(n2c(=O)c3cc4c(=O)n(C5CC(C)CC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)C1.
What is the InChIKey of 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZXKJKTFZHNJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-15-7-17(13-27(3,4)11-15)29-23(31)19-9-21-22(10-20(19)24(29)32)26(34)30(25(21)33)18-8-16(2)12-28(5,6)14-18/h9-10,15-18H,7-8,11-14H2,1-6H3.
What are the key properties of 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 464.61 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 3573126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).