3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone

C33H30N2O4 — CID 123557471

IUPAC3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone
SMILESCC=CC1=c2c(ccc3c2=CC(=O)N(c2c(C)cccc2CC)C3=O)C(=O)N(c2c(C)cccc2CC)C1=O
InChIInChI=1S/C33H30N2O4/c1-6-11-24-28-25(33(39)35(32(24)38)30-20(5)13-10-15-22(30)8-3)17-16-23-26(28)18-27(36)34(31(23)37)29-19(4)12-9-14-21(29)7-2/h6,9-18H,7-8H2,1-5H3
InChIKeyNUAMOAYQPUGGNF-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.31
Rot. Bonds5

About 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone

3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone (PubChem CID 123557471) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone.

Molecular Properties

Compound Name3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone
PubChem CID123557471
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone
SMILESCC=CC1=c2c(ccc3c2=CC(=O)N(c2c(C)cccc2CC)C3=O)C(=O)N(c2c(C)cccc2CC)C1=O
InChIInChI=1S/C33H30N2O4/c1-6-11-24-28-25(33(39)35(32(24)38)30-20(5)13-10-15-22(30)8-3)17-16-23-26(28)18-27(36)34(31(23)37)29-19(4)12-9-14-21(29)7-2/h6,9-18H,7-8H2,1-5H3
InChIKeyNUAMOAYQPUGGNF-UHFFFAOYSA-N
XLogP4.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone?
The IUPAC name of 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone (CID 123557471) is 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone.
What is the SMILES notation for 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone?
The canonical SMILES for 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone is CC=CC1=c2c(ccc3c2=CC(=O)N(c2c(C)cccc2CC)C3=O)C(=O)N(c2c(C)cccc2CC)C1=O.
What is the InChIKey of 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone?
The InChIKey is NUAMOAYQPUGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-6-11-24-28-25(33(39)35(32(24)38)30-20(5)13-10-15-22(30)8-3)17-16-23-26(28)18-27(36)34(31(23)37)29-19(4)12-9-14-21(29)7-2/h6,9-18H,7-8H2,1-5H3.
What are the key properties of 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone?
3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone has a molecular weight of 518.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone is sourced from PubChem (CID 123557471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).