2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C21H14ClN3 — CID 155783835

IUPAC2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Cl)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyNTEIZPBYXABJKN-LHNTUAQVSA-N
MW353.88 g/mol
LogP5.53
Rot. Bonds3

About 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 155783835) has the molecular formula C21H14ClN3 and a molecular weight of 353.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
PubChem CID155783835
Molecular FormulaC21H14ClN3
Molecular Weight353.88 g/mol
Exact Mass353.15
IUPAC Name2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Cl)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyNTEIZPBYXABJKN-LHNTUAQVSA-N
XLogP5.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.88
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 87305393
2-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211
4,6-dichloro-2-(4-chlorophenyl)pyrimidine
CID 22353517
2-(4-bromo-2,3,5,6-tetradeuteriophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926644
2-chloro-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171587082
4-chloro-2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenylpyrimidine
CID 135379552
2-(8-chlorodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 169059443
2-chloro-4-naphthalen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170691103
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-1,3,5-triazine
CID 176767502
2-chloro-4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 153288146
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 155783835) is 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(Cl)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The InChIKey is NTEIZPBYXABJKN-LHNTUAQVSA-N. The full InChI is InChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-14H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 353.88 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 155783835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).