2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C42H29N3O — CID 170681145

IUPAC2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C4(C)C)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H]
InChIInChI=1S/C42H29N3O/c1-42(2)34-18-10-9-16-31(34)33-24-28(21-23-35(33)42)40-43-39(27-14-7-4-8-15-27)44-41(45-40)29-20-22-32-37(25-29)46-36-19-11-17-30(38(32)36)26-12-5-3-6-13-26/h3-25H,1-2H3/i4D,7D,8D,14D,15D
InChIKeyNGRNUAXTIQXGDW-QWENWVADSA-N
MW596.74 g/mol
LogP10.75
Rot. Bonds4

About 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 170681145) has the molecular formula C42H29N3O and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID170681145
Molecular FormulaC42H29N3O
Molecular Weight596.74 g/mol
Exact Mass596.26
IUPAC Name2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C4(C)C)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H]
InChIInChI=1S/C42H29N3O/c1-42(2)34-18-10-9-16-31(34)33-24-28(21-23-35(33)42)40-43-39(27-14-7-4-8-15-27)44-41(45-40)29-20-22-32-37(25-29)46-36-19-11-17-30(38(32)36)26-12-5-3-6-13-26/h3-25H,1-2H3/i4D,7D,8D,14D,15D
InChIKeyNGRNUAXTIQXGDW-QWENWVADSA-N
XLogP10.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681215
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-(9,9-dimethylfluoren-3-yl)-4-[3-(9-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170681343
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681282
2-[2-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170680833
2-dibenzofuran-3-yl-4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681220
2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-[3-phenyl-5-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 170681229
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-(9,9-dimethylfluoren-3-yl)-4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 170680861
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 170681346
2-(9,9-dimethylfluoren-1-yl)-4-(9,9-dimethylfluoren-3-yl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681235
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217923

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 170681145) is 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)-c3ccccc3C4(C)C)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is NGRNUAXTIQXGDW-QWENWVADSA-N. The full InChI is InChI=1S/C42H29N3O/c1-42(2)34-18-10-9-16-31(34)33-24-28(21-23-35(33)42)40-43-39(27-14-7-4-8-15-27)44-41(45-40)29-20-22-32-37(25-29)46-36-19-11-17-30(38(32)36)26-12-5-3-6-13-26/h3-25H,1-2H3/i4D,7D,8D,14D,15D.
What are the key properties of 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 596.74 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 170681145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).