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

C34H40N2O2 — CID 123431632

IUPAC3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCCCCCCCCCN1CN(CCc2cccc3ccccc23)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H40N2O2/c1-2-3-4-5-6-7-8-9-14-23-35-25-36(24-22-27-18-15-17-26-16-10-11-19-28(26)27)32-31(35)33(37)29-20-12-13-21-30(29)34(32)38/h10-13,15-21H,2-9,14,22-25H2,1H3
InChIKeyKYQQWPOSLGPWIO-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.78
Rot. Bonds13

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

3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione (PubChem CID 123431632) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione
PubChem CID123431632
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Name3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCCCCCCCCCN1CN(CCc2cccc3ccccc23)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H40N2O2/c1-2-3-4-5-6-7-8-9-14-23-35-25-36(24-22-27-18-15-17-26-16-10-11-19-28(26)27)32-31(35)33(37)29-20-12-13-21-30(29)34(32)38/h10-13,15-21H,2-9,14,22-25H2,1H3
InChIKeyKYQQWPOSLGPWIO-UHFFFAOYSA-N
XLogP7.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.78
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione (CID 123431632) is 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione is CCCCCCCCCCCN1CN(CCc2cccc3ccccc23)C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is KYQQWPOSLGPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-2-3-4-5-6-7-8-9-14-23-35-25-36(24-22-27-18-15-17-26-16-10-11-19-28(26)27)32-31(35)33(37)29-20-12-13-21-30(29)34(32)38/h10-13,15-21H,2-9,14,22-25H2,1H3.
What are the key properties of 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione?
3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 508.71 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethyl)-1-undecyl-2H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 123431632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).