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

C45H29N3O — CID 164798089

IUPAC2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-11-30(12-5-1)32-19-23-35(24-20-32)43-46-44(36-25-21-33(22-26-36)31-13-6-2-7-14-31)48-45(47-43)37-27-28-39-41(29-37)49-40-18-10-17-38(42(39)40)34-15-8-3-9-16-34/h1-29H/i3D,8D,9D,15D,16D
InChIKeyQQGQYCQGIMDEJV-GOTGCKBASA-N
MW632.78 g/mol
LogP11.77
Rot. Bonds6

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

2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164798089) has the molecular formula C45H29N3O and a molecular weight of 632.78 g/mol. Its IUPAC name is 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID164798089
Molecular FormulaC45H29N3O
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Name2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-11-30(12-5-1)32-19-23-35(24-20-32)43-46-44(36-25-21-33(22-26-36)31-13-6-2-7-14-31)48-45(47-43)37-27-28-39-41(29-37)49-40-18-10-17-38(42(39)40)34-15-8-3-9-16-34/h1-29H/i3D,8D,9D,15D,16D
InChIKeyQQGQYCQGIMDEJV-GOTGCKBASA-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 ≤ 500632.78
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-[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-[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-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171414704
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168769693
2-phenyl-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797315
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798189
2-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770160
2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164797357
2-phenyl-4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797827
2-dibenzofuran-3-yl-4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139304372

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 164798089) is 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)ccc4c23)c([2H])c1[2H].
What is the InChIKey of 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is QQGQYCQGIMDEJV-GOTGCKBASA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-11-30(12-5-1)32-19-23-35(24-20-32)43-46-44(36-25-21-33(22-26-36)31-13-6-2-7-14-31)48-45(47-43)37-27-28-39-41(29-37)49-40-18-10-17-38(42(39)40)34-15-8-3-9-16-34/h1-29H/i3D,8D,9D,15D,16D.
What are the key properties of 2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 632.78 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-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164798089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).