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

C55H41N3O2 — CID 169054827

IUPAC2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1
InChIInChI=1S/C55H41N3O2/c1-2-10-36(11-3-1)38-27-39(37-20-22-41(23-21-37)55-30-33-24-34(31-55)26-35(25-33)32-55)29-40(28-38)52-56-53(46-16-8-14-44-42-12-4-6-18-48(42)59-50(44)46)58-54(57-52)47-17-9-15-45-43-13-5-7-19-49(43)60-51(45)47/h1-23,27-29,33-35H,24-26,30-32H2/i1D
InChIKeyYPBGBDNOLODXJN-MICDWDOJSA-N
MW776.96 g/mol
LogP14.47
Rot. Bonds6

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

2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 169054827) has the molecular formula C55H41N3O2 and a molecular weight of 776.96 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
PubChem CID169054827
Molecular FormulaC55H41N3O2
Molecular Weight776.96 g/mol
Exact Mass776.33
IUPAC Name2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1
InChIInChI=1S/C55H41N3O2/c1-2-10-36(11-3-1)38-27-39(37-20-22-41(23-21-37)55-30-33-24-34(31-55)26-35(25-33)32-55)29-40(28-38)52-56-53(46-16-8-14-44-42-12-4-6-18-48(42)59-50(44)46)58-54(57-52)47-17-9-15-45-43-13-5-7-19-49(43)60-51(45)47/h1-23,27-29,33-35H,24-26,30-32H2/i1D
InChIKeyYPBGBDNOLODXJN-MICDWDOJSA-N
XLogP14.47
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2,4-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-(1-adamantyl)-7-[4-(8-deuteriodibenzofuran-4-yl)-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054812
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
2-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole
CID 169055103
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
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-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715
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
4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine (CID 169054827) is 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine is [2H]c1ccc(-c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cccc5c4oc4ccccc45)n3)c2)cc1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine?
The InChIKey is YPBGBDNOLODXJN-MICDWDOJSA-N. The full InChI is InChI=1S/C55H41N3O2/c1-2-10-36(11-3-1)38-27-39(37-20-22-41(23-21-37)55-30-33-24-34(31-55)26-35(25-33)32-55)29-40(28-38)52-56-53(46-16-8-14-44-42-12-4-6-18-48(42)59-50(44)46)58-54(57-52)47-17-9-15-45-43-13-5-7-19-49(43)60-51(45)47/h1-23,27-29,33-35H,24-26,30-32H2/i1D.
What are the key properties of 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine?
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 776.96 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 169054827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).