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

C31H20ClN3 — CID 171731271

IUPAC2-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
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1-c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C31H20ClN3/c32-31-34-29(25-15-10-23(11-16-25)21-6-2-1-3-7-21)33-30(35-31)26-17-12-24(13-18-26)28-19-14-22-8-4-5-9-27(22)20-28/h1-20H/i4D,5D,8D,9D,12D,13D,14D,17D,18D,19D,20D
InChIKeyNRCTYGTUQWABKU-OHGDCHRWSA-N
MW481.04 g/mol
LogP8.35
Rot. Bonds4

About 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

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 (PubChem CID 171731271) has the molecular formula C31H20ClN3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171731271
Molecular FormulaC31H20ClN3
Molecular Weight481.04 g/mol
Exact Mass480.20
IUPAC Name2-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
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1-c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C31H20ClN3/c32-31-34-29(25-15-10-23(11-16-25)21-6-2-1-3-7-21)33-30(35-31)26-17-12-24(13-18-26)28-19-14-22-8-4-5-9-27(22)20-28/h1-20H/i4D,5D,8D,9D,12D,13D,14D,17D,18D,19D,20D
InChIKeyNRCTYGTUQWABKU-OHGDCHRWSA-N
XLogP8.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-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-[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-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 168748627
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-(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-chloro-4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 142751330
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176767414
1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5-tetradeuterionaphthalen-2-yl)naphthalene
CID 175835765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1-c1nc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 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?
The InChIKey is NRCTYGTUQWABKU-OHGDCHRWSA-N. The full InChI is InChI=1S/C31H20ClN3/c32-31-34-29(25-15-10-23(11-16-25)21-6-2-1-3-7-21)33-30(35-31)26-17-12-24(13-18-26)28-19-14-22-8-4-5-9-27(22)20-28/h1-20H/i4D,5D,8D,9D,12D,13D,14D,17D,18D,19D,20D.
What are the key properties of 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?
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 has a molecular weight of 481.04 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171731271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).