2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C21H14ClN3 — CID 126755474

IUPAC2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
InChIInChI=1S/C21H14ClN3/c22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H/i2D,5D,6D,9D,10D
InChIKeyJKHCVYDYGWHIFJ-OUHXUHDZSA-N
MW348.85 g/mol
LogP5.53
Rot. Bonds3

About 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 126755474) has the molecular formula C21H14ClN3 and a molecular weight of 348.85 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID126755474
Molecular FormulaC21H14ClN3
Molecular Weight348.85 g/mol
Exact Mass348.12
IUPAC Name2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
InChIInChI=1S/C21H14ClN3/c22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H/i2D,5D,6D,9D,10D
InChIKeyJKHCVYDYGWHIFJ-OUHXUHDZSA-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 ≤ 500348.85
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-chloro-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171731271
2-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211
2-(4-chlorophenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 155783835
2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 171417700
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-chloro-4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 142751330
2-chloro-4-naphthalen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170691103
2-chloro-4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 176627431
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 165150539
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 126755474) is 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H].
What is the InChIKey of 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is JKHCVYDYGWHIFJ-OUHXUHDZSA-N. The full InChI is InChI=1S/C21H14ClN3/c22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H/i2D,5D,6D,9D,10D.
What are the key properties of 2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 348.85 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-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 126755474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).