1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one

C42H24N6O3 — CID 90952892

IUPAC1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one
SMILESO=c1c2ccccc2[nH]c2cccc(-c3nc(-c4cccc5[nH]c6ccccc6c(=O)c45)nc(-c4cccc5[nH]c6ccccc6c(=O)c45)n3)c12
InChIInChI=1S/C42H24N6O3/c49-37-22-10-1-4-16-28(22)43-31-19-7-13-25(34(31)37)40-46-41(26-14-8-20-32-35(26)38(50)23-11-2-5-17-29(23)44-32)48-42(47-40)27-15-9-21-33-36(27)39(51)24-12-3-6-18-30(24)45-33/h1-21H,(H,43,49)(H,44,50)(H,45,51)
InChIKeyCPDOBOQGZKKPQB-UHFFFAOYSA-N
MW660.69 g/mol
LogP7.86
Rot. Bonds3

About 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one

1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one (PubChem CID 90952892) has the molecular formula C42H24N6O3 and a molecular weight of 660.69 g/mol. Its IUPAC name is 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one.

Molecular Properties

Compound Name1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one
PubChem CID90952892
Molecular FormulaC42H24N6O3
Molecular Weight660.69 g/mol
Exact Mass660.19
IUPAC Name1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one
SMILESO=c1c2ccccc2[nH]c2cccc(-c3nc(-c4cccc5[nH]c6ccccc6c(=O)c45)nc(-c4cccc5[nH]c6ccccc6c(=O)c45)n3)c12
InChIInChI=1S/C42H24N6O3/c49-37-22-10-1-4-16-28(22)43-31-19-7-13-25(34(31)37)40-46-41(26-14-8-20-32-35(26)38(50)23-11-2-5-17-29(23)44-32)48-42(47-40)27-15-9-21-33-36(27)39(51)24-12-3-6-18-30(24)45-33/h1-21H,(H,43,49)(H,44,50)(H,45,51)
InChIKeyCPDOBOQGZKKPQB-UHFFFAOYSA-N
XLogP7.86
TPSA137.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10H-acridin-9-one
CID 22753806
1-[4,6-bis[9-(4-methylphenyl)imino-10H-acridin-1-yl]-1,3,5-triazin-2-yl]-N-(4-methylphenyl)-10H-acridin-9-imine
CID 136650373
10H-acridin-9-one;ethane
CID 91525380
4-hydroxy-10H-benzo[b][1,7]naphthyridin-5-one
CID 91356808
2,5-dihydropyridazino[4,5-b]quinoline-1,10-dione
CID 22321575
4-phenyl-9H-carbazole
CID 22990274
1-chloro-2-hydroxy-10H-acridin-9-one
CID 131713832
1-methyl-6H-pyrrolo[2,3-a]acridin-11-one
CID 10562509
2-(9H-carbazol-4-yl)benzonitrile
CID 171060535
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9H-carbazole
CID 121306346
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-1-carboxamide
CID 139905975
1-[hydroxy-(9-oxo-10H-acridin-1-yl)methoxy]-10H-acridin-9-one
CID 141439853

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one?
The IUPAC name of 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one (CID 90952892) is 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one.
What is the SMILES notation for 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one?
The canonical SMILES for 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one is O=c1c2ccccc2[nH]c2cccc(-c3nc(-c4cccc5[nH]c6ccccc6c(=O)c45)nc(-c4cccc5[nH]c6ccccc6c(=O)c45)n3)c12.
What is the InChIKey of 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one?
The InChIKey is CPDOBOQGZKKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O3/c49-37-22-10-1-4-16-28(22)43-31-19-7-13-25(34(31)37)40-46-41(26-14-8-20-32-35(26)38(50)23-11-2-5-17-29(23)44-32)48-42(47-40)27-15-9-21-33-36(27)39(51)24-12-3-6-18-30(24)45-33/h1-21H,(H,43,49)(H,44,50)(H,45,51).
What are the key properties of 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one?
1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one has a molecular weight of 660.69 g/mol, XLogP of 7.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(9-oxo-10H-acridin-1-yl)-1,3,5-triazin-2-yl]-10H-acridin-9-one is sourced from PubChem (CID 90952892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).