2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine

C25H16ClN3 — CID 176767482

IUPAC2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2nc(Cl)nc(-c3ccccc3)n2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2c1[2H]
InChIInChI=1S/C25H16ClN3/c26-25-28-23(18-10-5-2-6-11-18)27-24(29-25)22-13-7-12-20-16-19(14-15-21(20)22)17-8-3-1-4-9-17/h1-16H/i7D,12D,13D,14D,15D,16D
InChIKeyYNWVQBOLFGQIPF-CVGSGVQYSA-N
MW399.91 g/mol
LogP6.68
Rot. Bonds3

About 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine

2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 176767482) has the molecular formula C25H16ClN3 and a molecular weight of 399.91 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID176767482
Molecular FormulaC25H16ClN3
Molecular Weight399.91 g/mol
Exact Mass399.14
IUPAC Name2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2nc(Cl)nc(-c3ccccc3)n2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2c1[2H]
InChIInChI=1S/C25H16ClN3/c26-25-28-23(18-10-5-2-6-11-18)27-24(29-25)22-13-7-12-20-16-19(14-15-21(20)22)17-8-3-1-4-9-17/h1-16H/i7D,12D,13D,14D,15D,16D
InChIKeyYNWVQBOLFGQIPF-CVGSGVQYSA-N
XLogP6.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.91
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 167454968
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176767510
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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 171417700
2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine
CID 171598376
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 176775320
2-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749093
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
CID 168953715
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
2-(3-dibenzofuran-1-ylphenyl)-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176767393

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine (CID 176767482) is 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(Cl)nc(-c3ccccc3)n2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2c1[2H].
What is the InChIKey of 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is YNWVQBOLFGQIPF-CVGSGVQYSA-N. The full InChI is InChI=1S/C25H16ClN3/c26-25-28-23(18-10-5-2-6-11-18)27-24(29-25)22-13-7-12-20-16-19(14-15-21(20)22)17-8-3-1-4-9-17/h1-16H/i7D,12D,13D,14D,15D,16D.
What are the key properties of 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine?
2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 399.91 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176767482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).