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

C19H12ClN3 — CID 171417700

IUPAC2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(Cl)nc(-c4ccccc4)n3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C19H12ClN3/c20-19-22-17(14-7-2-1-3-8-14)21-18(23-19)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H/i4D,5D,6D,9D,10D,11D,12D
InChIKeyKTTRHLOWOKRRKS-NQJWYGBVSA-N
MW324.82 g/mol
LogP5.01
Rot. Bonds2

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

2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine (PubChem CID 171417700) has the molecular formula C19H12ClN3 and a molecular weight of 324.82 g/mol. Its IUPAC name is 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
PubChem CID171417700
Molecular FormulaC19H12ClN3
Molecular Weight324.82 g/mol
Exact Mass324.12
IUPAC Name2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(Cl)nc(-c4ccccc4)n3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C19H12ClN3/c20-19-22-17(14-7-2-1-3-8-14)21-18(23-19)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H/i4D,5D,6D,9D,10D,11D,12D
InChIKeyKTTRHLOWOKRRKS-NQJWYGBVSA-N
XLogP5.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
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-(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-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 165102313
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170941903
2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831337
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
1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5-tetradeuterionaphthalen-2-yl)naphthalene
CID 175835765
2-chloro-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177278909
2-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine (CID 171417700) is 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(Cl)nc(-c4ccccc4)n3)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is KTTRHLOWOKRRKS-NQJWYGBVSA-N. The full InChI is InChI=1S/C19H12ClN3/c20-19-22-17(14-7-2-1-3-8-14)21-18(23-19)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H/i4D,5D,6D,9D,10D,11D,12D.
What are the key properties of 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine?
2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 324.82 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171417700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).