2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C45H29N3O — CID 171414704

IUPAC2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4oc5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-5-14-30(15-6-1)35-26-36(31-16-7-2-8-17-31)28-37(27-35)34-24-25-38-41(29-34)49-40-23-13-22-39(42(38)40)45-47-43(32-18-9-3-10-19-32)46-44(48-45)33-20-11-4-12-21-33/h1-29H/i3D,4D,9D,10D,11D,12D,18D,19D,20D,21D
InChIKeyMFJRGSJUQMNXFH-ITMLXFMYSA-N
MW637.81 g/mol
LogP11.77
Rot. Bonds6

About 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 171414704) has the molecular formula C45H29N3O and a molecular weight of 637.81 g/mol. Its IUPAC name is 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
PubChem CID171414704
Molecular FormulaC45H29N3O
Molecular Weight637.81 g/mol
Exact Mass637.29
IUPAC Name2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4oc5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-5-14-30(15-6-1)35-26-36(31-16-7-2-8-17-31)28-37(27-35)34-24-25-38-41(29-34)49-40-23-13-22-39(42(38)40)45-47-43(32-18-9-3-10-19-32)46-44(48-45)33-20-11-4-12-21-33/h1-29H/i3D,4D,9D,10D,11D,12D,18D,19D,20D,21D
InChIKeyMFJRGSJUQMNXFH-ITMLXFMYSA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 168770189
2-[9-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164797878
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 168769768
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089
2,4-bis(4-phenylphenyl)-6-[9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 164797899
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164797247
2-dibenzofuran-1-yl-4-[3-(4-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163687766
2-dibenzofuran-1-yl-4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163779888
9-[4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 168770059
2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797978
2-(9,9-dimethylfluoren-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[9-(4-phenylphenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 170681134
2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050772

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The IUPAC name of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 171414704) is 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4oc5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The InChIKey is MFJRGSJUQMNXFH-ITMLXFMYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-5-14-30(15-6-1)35-26-36(31-16-7-2-8-17-31)28-37(27-35)34-24-25-38-41(29-34)49-40-23-13-22-39(42(38)40)45-47-43(32-18-9-3-10-19-32)46-44(48-45)33-20-11-4-12-21-33/h1-29H/i3D,4D,9D,10D,11D,12D,18D,19D,20D,21D.
What are the key properties of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 637.81 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 171414704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).