1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione

C33H38N2O2 — CID 123724544

IUPAC1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCCCCCCCCN1CN(CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-13-21-34-24-35(22-20-25-18-19-26-14-9-10-15-27(26)23-25)31-30(34)32(36)28-16-11-12-17-29(28)33(31)37/h9-12,14-19,23H,2-8,13,20-22,24H2,1H3
InChIKeyWMYVEYBHWKQSHQ-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.39
Rot. Bonds12

About 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione

1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione (PubChem CID 123724544) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
PubChem CID123724544
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCCCCCCCCN1CN(CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-13-21-34-24-35(22-20-25-18-19-26-14-9-10-15-27(26)23-25)31-30(34)32(36)28-16-11-12-17-29(28)33(31)37/h9-12,14-19,23H,2-8,13,20-22,24H2,1H3
InChIKeyWMYVEYBHWKQSHQ-UHFFFAOYSA-N
XLogP7.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione
CID 123431632
4,5-dichloro-1-(naphthalen-2-ylmethyl)-3-nonyl-2H-imidazole
CID 123999338
4,5-dichloro-1-(naphthalen-2-ylmethyl)-3-pentyl-2H-imidazole
CID 123515469
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
4,5-dichloro-1,3-bis(2-naphthalen-2-ylethyl)-2H-imidazole
CID 123381713
1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione
CID 123137068
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
2-octylanthracene-9,10-dione
CID 141254876
2-(2-anthracen-2-ylethyl)isoindole-1,3-dione
CID 102026438
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione (CID 123724544) is 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione is CCCCCCCCCCN1CN(CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is WMYVEYBHWKQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-2-3-4-5-6-7-8-13-21-34-24-35(22-20-25-18-19-26-14-9-10-15-27(26)23-25)31-30(34)32(36)28-16-11-12-17-29(28)33(31)37/h9-12,14-19,23H,2-8,13,20-22,24H2,1H3.
What are the key properties of 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione?
1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 494.68 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 123724544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).