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

C54H37N3O — CID 170681134

IUPAC2-(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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)c3)nc(-c3cccc4c3-c3ccccc3C4(C)C)n2)c([2H])c1[2H]
InChIInChI=1S/C54H37N3O/c1-54(2)45-23-10-9-20-42(45)49-44(22-12-24-46(49)54)53-56-51(37-16-7-4-8-17-37)55-52(57-53)40-19-11-18-38(32-40)39-30-31-43-48(33-39)58-47-25-13-21-41(50(43)47)36-28-26-35(27-29-36)34-14-5-3-6-15-34/h3-33H,1-2H3/i4D,7D,8D,16D,17D
InChIKeyRZSNMSJJLWRWNC-NCIOFBODSA-N
MW748.94 g/mol
LogP14.08
Rot. Bonds6

About 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

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 (PubChem CID 170681134) has the molecular formula C54H37N3O and a molecular weight of 748.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170681134
Molecular FormulaC54H37N3O
Molecular Weight748.94 g/mol
Exact Mass748.33
IUPAC Name2-(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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)c3)nc(-c3cccc4c3-c3ccccc3C4(C)C)n2)c([2H])c1[2H]
InChIInChI=1S/C54H37N3O/c1-54(2)45-23-10-9-20-42(45)49-44(22-12-24-46(49)54)53-56-51(37-16-7-4-8-17-37)55-52(57-53)40-19-11-18-38(32-40)39-30-31-43-48(33-39)58-47-25-13-21-41(50(43)47)36-28-26-35(27-29-36)34-14-5-3-6-15-34/h3-33H,1-2H3/i4D,7D,8D,16D,17D
InChIKeyRZSNMSJJLWRWNC-NCIOFBODSA-N
XLogP14.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-[3-[9-(3-phenylphenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 170681289
2-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681081
2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170680942
2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681145
2-dibenzofuran-3-yl-4-(9,9-dimethylfluoren-4-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681339
2-(9,9-dimethylfluoren-4-yl)-4-naphthalen-2-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170680990
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171414704
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-[3-(9-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170681343
2-(9,9-dimethylfluoren-2-yl)-4-(9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170681257
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681282
2-(9,9-dimethylfluoren-1-yl)-4-(9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170681149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)c3)nc(-c3cccc4c3-c3ccccc3C4(C)C)n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is RZSNMSJJLWRWNC-NCIOFBODSA-N. The full InChI is InChI=1S/C54H37N3O/c1-54(2)45-23-10-9-20-42(45)49-44(22-12-24-46(49)54)53-56-51(37-16-7-4-8-17-37)55-52(57-53)40-19-11-18-38(32-40)39-30-31-43-48(33-39)58-47-25-13-21-41(50(43)47)36-28-26-35(27-29-36)34-14-5-3-6-15-34/h3-33H,1-2H3/i4D,7D,8D,16D,17D.
What are the key properties of 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?
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 has a molecular weight of 748.94 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170681134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).