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

C29H18ClN3 — CID 167454968

IUPAC2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(Cl)nc(-c4ccc5cc(-c6ccccc6)ccc5c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C29H18ClN3/c30-29-32-27(31-28(33-29)26-12-6-10-20-9-4-5-11-25(20)26)24-16-15-22-17-21(13-14-23(22)18-24)19-7-2-1-3-8-19/h1-18H/i4D,5D,6D,9D,10D,11D,12D
InChIKeyXRZXJOFKRSEWDB-NQJWYGBVSA-N
MW450.98 g/mol
LogP7.83
Rot. Bonds3

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

2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 167454968) has the molecular formula C29H18ClN3 and a molecular weight of 450.98 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
PubChem CID167454968
Molecular FormulaC29H18ClN3
Molecular Weight450.98 g/mol
Exact Mass450.16
IUPAC Name2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(Cl)nc(-c4ccc5cc(-c6ccccc6)ccc5c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C29H18ClN3/c30-29-32-27(31-28(33-29)26-12-6-10-20-9-4-5-11-25(20)26)24-16-15-22-17-21(13-14-23(22)18-24)19-7-2-1-3-8-19/h1-18H/i4D,5D,6D,9D,10D,11D,12D
InChIKeyXRZXJOFKRSEWDB-NQJWYGBVSA-N
XLogP7.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.98
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 169039958
2-chloro-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176767482
2-chloro-4-naphthalen-2-yl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-chloro-4-(2-phenylphenyl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 165041831
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170691076
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-methyl-6-naphthalen-2-yl-1,3,5-triazine
CID 168805950
2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598345
2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053834
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170691032
2-chloro-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166022200
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
2-chloro-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166022207
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171469883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 167454968) is 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3nc(Cl)nc(-c4ccc5cc(-c6ccccc6)ccc5c4)n3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is XRZXJOFKRSEWDB-NQJWYGBVSA-N. The full InChI is InChI=1S/C29H18ClN3/c30-29-32-27(31-28(33-29)26-12-6-10-20-9-4-5-11-25(20)26)24-16-15-22-17-21(13-14-23(22)18-24)19-7-2-1-3-8-19/h1-18H/i4D,5D,6D,9D,10D,11D,12D.
What are the key properties of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 450.98 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 167454968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).