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

C39H23N3O2 — CID 172512296

IUPAC2-[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
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H23N3O2/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-33(31)44-35(29)23-27)28-15-9-17-34-36(28)30-14-7-8-16-32(30)43-34/h1-23H/i7D,8D,9D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyRIYMHXHCDIBJDH-BIMWUCFVSA-N
MW578.71 g/mol
LogP10.34
Rot. Bonds4

About 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

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 (PubChem CID 172512296) has the molecular formula C39H23N3O2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172512296
Molecular FormulaC39H23N3O2
Molecular Weight578.71 g/mol
Exact Mass578.26
IUPAC Name2-[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
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H23N3O2/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-33(31)44-35(29)23-27)28-15-9-17-34-36(28)30-14-7-8-16-32(30)43-34/h1-23H/i7D,8D,9D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
InChIKeyRIYMHXHCDIBJDH-BIMWUCFVSA-N
XLogP10.34
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
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
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
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
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
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-[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-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 176767401
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-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 176767472
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[1,2,4,6,7,9-hexadeuterio-8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RIYMHXHCDIBJDH-BIMWUCFVSA-N. The full InChI is InChI=1S/C39H23N3O2/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-33(31)44-35(29)23-27)28-15-9-17-34-36(28)30-14-7-8-16-32(30)43-34/h1-23H/i7D,8D,9D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.
What are the key properties of 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?
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 has a molecular weight of 578.71 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172512296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).