2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine

C33H21N3O — CID 177107261

IUPAC2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C33H21N3O/c1-4-11-22(12-5-1)26-17-10-18-28-30(26)27-20-19-25(21-29(27)37-28)33-35-31(23-13-6-2-7-14-23)34-32(36-33)24-15-8-3-9-16-24/h1-21H/i10D,17D,18D,19D,20D,21D
InChIKeyBTSPDWKUINULFK-QUPWXNNKSA-N
MW481.59 g/mol
LogP8.44
Rot. Bonds4

About 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 177107261) has the molecular formula C33H21N3O and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID177107261
Molecular FormulaC33H21N3O
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C33H21N3O/c1-4-11-22(12-5-1)26-17-10-18-28-30(26)27-20-19-25(21-29(27)37-28)33-35-31(23-13-6-2-7-14-23)34-32(36-33)24-15-8-3-9-16-24/h1-21H/i10D,17D,18D,19D,20D,21D
InChIKeyBTSPDWKUINULFK-QUPWXNNKSA-N
XLogP8.44
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
2-[1,2,4,6,7,9-hexadeuterio-8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512296
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107375
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
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-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine
CID 177107075
2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 177107360
1,2,3,4,6,8,9,10,11,12-decadeuterio-7-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164933061
2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107184
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
1,2,3,4,7,8,9,10,12-nonadeuterio-11-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164932709

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine (CID 177107261) is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is BTSPDWKUINULFK-QUPWXNNKSA-N. The full InChI is InChI=1S/C33H21N3O/c1-4-11-22(12-5-1)26-17-10-18-28-30(26)27-20-19-25(21-29(27)37-28)33-35-31(23-13-6-2-7-14-23)34-32(36-33)24-15-8-3-9-16-24/h1-21H/i10D,17D,18D,19D,20D,21D.
What are the key properties of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine?
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 481.59 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 177107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).