N-(5,9-dibenzamidotriphenylen-1-yl)benzamide

C39H27N3O3 — CID 141408236

IUPACN-(5,9-dibenzamidotriphenylen-1-yl)benzamide
SMILESO=C(Nc1cccc2c1c1cccc(NC(=O)c3ccccc3)c1c1cccc(NC(=O)c3ccccc3)c21)c1ccccc1
InChIInChI=1S/C39H27N3O3/c43-37(25-13-4-1-5-14-25)40-31-22-10-19-28-34(31)29-20-11-23-32(41-38(44)26-15-6-2-7-16-26)36(29)30-21-12-24-33(35(28)30)42-39(45)27-17-8-3-9-18-27/h1-24H,(H,40,43)(H,41,44)(H,42,45)
InChIKeyWHQBQDXDWURHOS-UHFFFAOYSA-N
MW585.66 g/mol
LogP8.90
Rot. Bonds6

About N-(5,9-dibenzamidotriphenylen-1-yl)benzamide

N-(5,9-dibenzamidotriphenylen-1-yl)benzamide (PubChem CID 141408236) has the molecular formula C39H27N3O3 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-(5,9-dibenzamidotriphenylen-1-yl)benzamide.

Molecular Properties

Compound NameN-(5,9-dibenzamidotriphenylen-1-yl)benzamide
PubChem CID141408236
Molecular FormulaC39H27N3O3
Molecular Weight585.66 g/mol
Exact Mass585.21
IUPAC NameN-(5,9-dibenzamidotriphenylen-1-yl)benzamide
SMILESO=C(Nc1cccc2c1c1cccc(NC(=O)c3ccccc3)c1c1cccc(NC(=O)c3ccccc3)c21)c1ccccc1
InChIInChI=1S/C39H27N3O3/c43-37(25-13-4-1-5-14-25)40-31-22-10-19-28-34(31)29-20-11-23-32(41-38(44)26-15-6-2-7-16-26)36(29)30-21-12-24-33(35(28)30)42-39(45)27-17-8-3-9-18-27/h1-24H,(H,40,43)(H,41,44)(H,42,45)
InChIKeyWHQBQDXDWURHOS-UHFFFAOYSA-N
XLogP8.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5,9-dibenzamidotriphenylen-1-yl)benzamide?
The IUPAC name of N-(5,9-dibenzamidotriphenylen-1-yl)benzamide (CID 141408236) is N-(5,9-dibenzamidotriphenylen-1-yl)benzamide.
What is the SMILES notation for N-(5,9-dibenzamidotriphenylen-1-yl)benzamide?
The canonical SMILES for N-(5,9-dibenzamidotriphenylen-1-yl)benzamide is O=C(Nc1cccc2c1c1cccc(NC(=O)c3ccccc3)c1c1cccc(NC(=O)c3ccccc3)c21)c1ccccc1.
What is the InChIKey of N-(5,9-dibenzamidotriphenylen-1-yl)benzamide?
The InChIKey is WHQBQDXDWURHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O3/c43-37(25-13-4-1-5-14-25)40-31-22-10-19-28-34(31)29-20-11-23-32(41-38(44)26-15-6-2-7-16-26)36(29)30-21-12-24-33(35(28)30)42-39(45)27-17-8-3-9-18-27/h1-24H,(H,40,43)(H,41,44)(H,42,45).
What are the key properties of N-(5,9-dibenzamidotriphenylen-1-yl)benzamide?
N-(5,9-dibenzamidotriphenylen-1-yl)benzamide has a molecular weight of 585.66 g/mol, XLogP of 8.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,9-dibenzamidotriphenylen-1-yl)benzamide is sourced from PubChem (CID 141408236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).