2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine

C57H51N3O — CID 169054715

IUPAC2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c4ccccc34)nc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C57H51N3O/c1-2-8-41(9-3-1)53-58-54(47-18-19-50(45-11-5-4-10-44(45)47)57-31-37-23-38(32-57)25-39(24-37)33-57)60-55(59-53)49-27-42(26-48-46-12-6-7-13-51(46)61-52(48)49)40-14-16-43(17-15-40)56-28-34-20-35(29-56)22-36(21-34)30-56/h1-19,26-27,34-39H,20-25,28-33H2
InChIKeyNHQKCUHYFNBLHX-UHFFFAOYSA-N
MW794.06 g/mol
LogP14.53
Rot. Bonds6

About 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine

2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 169054715) has the molecular formula C57H51N3O and a molecular weight of 794.06 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID169054715
Molecular FormulaC57H51N3O
Molecular Weight794.06 g/mol
Exact Mass793.40
IUPAC Name2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c4ccccc34)nc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C57H51N3O/c1-2-8-41(9-3-1)53-58-54(47-18-19-50(45-11-5-4-10-44(45)47)57-31-37-23-38(32-57)25-39(24-37)33-57)60-55(59-53)49-27-42(26-48-46-12-6-7-13-51(46)61-52(48)49)40-14-16-43(17-15-40)56-28-34-20-35(29-56)22-36(21-34)30-56/h1-19,26-27,34-39H,20-25,28-33H2
InChIKeyNHQKCUHYFNBLHX-UHFFFAOYSA-N
XLogP14.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 169054790
9-[4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 169055124
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
CID 169054811
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
3-[4-[2-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170218146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine (CID 169054715) is 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c4ccccc34)nc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is NHQKCUHYFNBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O/c1-2-8-41(9-3-1)53-58-54(47-18-19-50(45-11-5-4-10-44(45)47)57-31-37-23-38(32-57)25-39(24-37)33-57)60-55(59-53)49-27-42(26-48-46-12-6-7-13-51(46)61-52(48)49)40-14-16-43(17-15-40)56-28-34-20-35(29-56)22-36(21-34)30-56/h1-19,26-27,34-39H,20-25,28-33H2.
What are the key properties of 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine?
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 794.06 g/mol, XLogP of 14.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 169054715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).