2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C45H29N3O — CID 168748964

IUPAC2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-26-35(27-23-32)43-46-44(36-28-24-33(25-29-36)31-14-6-2-7-15-31)48-45(47-43)39-20-10-19-38-41-37(34-16-8-3-9-17-34)18-11-21-40(41)49-42(38)39/h1-29H/i3D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D
InChIKeyOXPNYTMYFHTWAR-HPXDIPOWSA-N
MW638.81 g/mol
LogP11.77
Rot. Bonds6

About 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168748964) has the molecular formula C45H29N3O and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID168748964
Molecular FormulaC45H29N3O
Molecular Weight638.81 g/mol
Exact Mass638.30
IUPAC Name2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-26-35(27-23-32)43-46-44(36-28-24-33(25-29-36)31-14-6-2-7-15-31)48-45(47-43)39-20-10-19-38-41-37(34-16-8-3-9-17-34)18-11-21-40(41)49-42(38)39/h1-29H/i3D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D
InChIKeyOXPNYTMYFHTWAR-HPXDIPOWSA-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 ≤ 500638.81
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748893
2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 168731746
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749068
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171050661
2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280118
2-phenyl-4-(4-phenylphenyl)-6-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 168748982
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
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-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168769980
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-(4-naphthalen-1-ylphenyl)-4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050763

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 168748964) is 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H].
What is the InChIKey of 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is OXPNYTMYFHTWAR-HPXDIPOWSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-26-35(27-23-32)43-46-44(36-28-24-33(25-29-36)31-14-6-2-7-15-31)48-45(47-43)39-20-10-19-38-41-37(34-16-8-3-9-17-34)18-11-21-40(41)49-42(38)39/h1-29H/i3D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D.
What are the key properties of 2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 638.81 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-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168748964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).