2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

C45H27N3O2 — CID 168769914

IUPAC2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7cccc8c7oc7ccccc78)c6c45)n3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)29-24-26-31(27-25-29)44-46-43(30-14-5-2-6-15-30)47-45(48-44)36-20-11-23-39-41(36)40-33(17-10-22-38(40)49-39)35-19-9-18-34-32-16-7-8-21-37(32)50-42(34)35/h1-27H/i1D,3D,4D,12D,13D
InChIKeyIINOVUUMHFUQMB-ZILYGSRPSA-N
MW646.76 g/mol
LogP12.01
Rot. Bonds5

About 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168769914) has the molecular formula C45H27N3O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168769914
Molecular FormulaC45H27N3O2
Molecular Weight646.76 g/mol
Exact Mass646.24
IUPAC Name2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7cccc8c7oc7ccccc78)c6c45)n3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)29-24-26-31(27-25-29)44-46-43(30-14-5-2-6-15-30)47-45(48-44)36-20-11-23-39-41(36)40-33(17-10-22-38(40)49-39)35-19-9-18-34-32-16-7-8-21-37(32)50-42(34)35/h1-27H/i1D,3D,4D,12D,13D
InChIKeyIINOVUUMHFUQMB-ZILYGSRPSA-N
XLogP12.01
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269
2-dibenzofuran-4-yl-4-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770330
2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168770032
2-dibenzofuran-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741551
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
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-[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-deuterio-6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(4-phenylphenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170520613
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 174292591
2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050772
2-dibenzofuran-4-yl-4-phenyl-6-[2,6,8-trideuterio-3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170926945

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168769914) is 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7cccc8c7oc7ccccc78)c6c45)n3)cc2)c([2H])c1[2H].
What is the InChIKey of 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is IINOVUUMHFUQMB-ZILYGSRPSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)29-24-26-31(27-25-29)44-46-43(30-14-5-2-6-15-30)47-45(48-44)36-20-11-23-39-41(36)40-33(17-10-22-38(40)49-39)35-19-9-18-34-32-16-7-8-21-37(32)50-42(34)35/h1-27H/i1D,3D,4D,12D,13D.
What are the key properties of 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 646.76 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168769914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).