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

C26H24N2O4 — CID 139077323

IUPAC2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC#CC1(n2c(=O)c3cc4c(=O)n(C5(C#C)CCCCC5)c(=O)c4cc3c2=O)CCCCC1
InChIInChI=1S/C26H24N2O4/c1-3-25(11-7-5-8-12-25)27-21(29)17-15-19-20(16-18(17)22(27)30)24(32)28(23(19)31)26(4-2)13-9-6-10-14-26/h1-2,15-16H,5-14H2
InChIKeyCLQRUPOLBADTDM-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.50
Rot. Bonds2

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

2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 139077323) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID139077323
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC#CC1(n2c(=O)c3cc4c(=O)n(C5(C#C)CCCCC5)c(=O)c4cc3c2=O)CCCCC1
InChIInChI=1S/C26H24N2O4/c1-3-25(11-7-5-8-12-25)27-21(29)17-15-19-20(16-18(17)22(27)30)24(32)28(23(19)31)26(4-2)13-9-6-10-14-26/h1-2,15-16H,5-14H2
InChIKeyCLQRUPOLBADTDM-UHFFFAOYSA-N
XLogP2.50
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 139077323) is 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C#CC1(n2c(=O)c3cc4c(=O)n(C5(C#C)CCCCC5)c(=O)c4cc3c2=O)CCCCC1.
What is the InChIKey of 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is CLQRUPOLBADTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-25(11-7-5-8-12-25)27-21(29)17-15-19-20(16-18(17)22(27)30)24(32)28(23(19)31)26(4-2)13-9-6-10-14-26/h1-2,15-16H,5-14H2.
What are the key properties of 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 428.49 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-ethynylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 139077323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).