2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione

C38H22N6O2 — CID 167304164

IUPAC2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione
SMILESO=c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2c(=O)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1=2
InChIInChI=1S/C38H22N6O2/c45-31-28-22-30(38-43-35(25-17-9-3-10-18-25)40-36(44-38)26-19-11-4-12-20-26)32(46)27(28)21-29(31)37-41-33(23-13-5-1-6-14-23)39-34(42-37)24-15-7-2-8-16-24/h1-22H
InChIKeyLEMHWLIFHZWMKC-UHFFFAOYSA-N
MW594.63 g/mol
LogP6.38
Rot. Bonds6

About 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione

2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione (PubChem CID 167304164) has the molecular formula C38H22N6O2 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione
PubChem CID167304164
Molecular FormulaC38H22N6O2
Molecular Weight594.63 g/mol
Exact Mass594.18
IUPAC Name2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione
SMILESO=c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2c(=O)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1=2
InChIInChI=1S/C38H22N6O2/c45-31-28-22-30(38-43-35(25-17-9-3-10-18-25)40-36(44-38)26-19-11-4-12-20-26)32(46)27(28)21-29(31)37-41-33(23-13-5-1-6-14-23)39-34(42-37)24-15-7-2-8-16-24/h1-22H
InChIKeyLEMHWLIFHZWMKC-UHFFFAOYSA-N
XLogP6.38
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[3-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 165007118
2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 157466607
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
2-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157455231
2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 121311668
2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606669
2-[4-[4-(2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 135975716
2-(4-phenylphenyl)-4-[2-(4-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052368

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione?
The IUPAC name of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione (CID 167304164) is 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione.
What is the SMILES notation for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione?
The canonical SMILES for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione is O=c1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2c(=O)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1=2.
What is the InChIKey of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione?
The InChIKey is LEMHWLIFHZWMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N6O2/c45-31-28-22-30(38-43-35(25-17-9-3-10-18-25)40-36(44-38)26-19-11-4-12-20-26)32(46)27(28)21-29(31)37-41-33(23-13-5-1-6-14-23)39-34(42-37)24-15-7-2-8-16-24/h1-22H.
What are the key properties of 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione?
2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione has a molecular weight of 594.63 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)pentalene-1,4-dione is sourced from PubChem (CID 167304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).