2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine

C45H27N3O — CID 168770416

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4c3oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3O/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-21-11-20-37-40-27-31(23-25-41(40)49-42(37)38)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyZDOQCMSRKKCIRX-RXOJMXQBSA-N
MW635.79 g/mol
LogP11.90
Rot. Bonds4

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 168770416) has the molecular formula C45H27N3O and a molecular weight of 635.79 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
PubChem CID168770416
Molecular FormulaC45H27N3O
Molecular Weight635.79 g/mol
Exact Mass635.28
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4c3oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3O/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-21-11-20-37-40-27-31(23-25-41(40)49-42(37)38)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyZDOQCMSRKKCIRX-RXOJMXQBSA-N
XLogP11.90
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 168770647
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 168769734
2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 168769976
2-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770038
2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 171414622
2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168769980
2-dibenzofuran-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952322
2-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
9-[6-[4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 160655229
2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 140946634
2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 163618516

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine (CID 168770416) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4c3oc3ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc34)n2)c([2H])c1[2H].
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?
The InChIKey is ZDOQCMSRKKCIRX-RXOJMXQBSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-21-11-20-37-40-27-31(23-25-41(40)49-42(37)38)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 635.79 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 168770416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).