3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one

C34H21N3O2 — CID 155281538

IUPAC3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C34H21N3O2/c38-31-27-17-9-10-18-29(27)39-30-21-24(19-20-28(30)31)25-15-7-8-16-26(25)34-36-32(22-11-3-1-4-12-22)35-33(37-34)23-13-5-2-6-14-23/h1-21H
InChIKeyNPYYJZRFGPOFDT-UHFFFAOYSA-N
MW503.56 g/mol
LogP7.80
Rot. Bonds4

About 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one (PubChem CID 155281538) has the molecular formula C34H21N3O2 and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one.

Molecular Properties

Compound Name3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one
PubChem CID155281538
Molecular FormulaC34H21N3O2
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C34H21N3O2/c38-31-27-17-9-10-18-29(27)39-30-21-24(19-20-28(30)31)25-15-7-8-16-26(25)34-36-32(22-11-3-1-4-12-22)35-33(37-34)23-13-5-2-6-14-23/h1-21H
InChIKeyNPYYJZRFGPOFDT-UHFFFAOYSA-N
XLogP7.80
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one
CID 155281558
2-(2-dibenzofuran-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850267
2-(4-dibenzofuran-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251319
2-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942380
2-(7-dibenzofuran-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741824
2-(2-chlorophenyl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 166741775
2-[4-[8-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193050
2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 154624594
2-(5-dibenzofuran-2-yl-2-dibenzofuran-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402344
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one?
The IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one (CID 155281538) is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one.
What is the SMILES notation for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one?
The canonical SMILES for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one is O=c1c2ccccc2oc2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.
What is the InChIKey of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one?
The InChIKey is NPYYJZRFGPOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3O2/c38-31-27-17-9-10-18-29(27)39-30-21-24(19-20-28(30)31)25-15-7-8-16-26(25)34-36-32(22-11-3-1-4-12-22)35-33(37-34)23-13-5-2-6-14-23/h1-21H.
What are the key properties of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one?
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one has a molecular weight of 503.56 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 155281538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).