3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione

C30H28N4O4 — CID 157330930

IUPAC3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H16N2O2.C14H12N2O2/c1-4-18-13-12(17-16(18)9(2)3)10-7-5-6-8-11(10)14(19)15(13)20;1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h5-9H,4H2,1-3H3;3-7H,1-2H3,(H,15,16)
InChIKeyBFGXDHREOMHHEK-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.65
Rot. Bonds3

About 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione

3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 157330930) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID157330930
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C16H16N2O2.C14H12N2O2/c1-4-18-13-12(17-16(18)9(2)3)10-7-5-6-8-11(10)14(19)15(13)20;1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h5-9H,4H2,1-3H3;3-7H,1-2H3,(H,15,16)
InChIKeyBFGXDHREOMHHEK-UHFFFAOYSA-N
XLogP5.65
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione (CID 157330930) is 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is BFGXDHREOMHHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C14H12N2O2/c1-4-18-13-12(17-16(18)9(2)3)10-7-5-6-8-11(10)14(19)15(13)20;1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h5-9H,4H2,1-3H3;3-7H,1-2H3,(H,15,16).
What are the key properties of 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione?
3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 508.58 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 157330930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).