2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine

C63H63N3O — CID 169055138

IUPAC2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
SMILESc1cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)c2oc3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)ccc3c2c1
InChIInChI=1S/C63H63N3O/c1-2-54-53-17-10-49(46-4-11-50(12-5-46)61-28-37-18-38(29-61)20-39(19-37)30-61)27-56(53)67-57(54)55(3-1)60-65-58(47-6-13-51(14-7-47)62-31-40-21-41(32-62)23-42(22-40)33-62)64-59(66-60)48-8-15-52(16-9-48)63-34-43-24-44(35-63)26-45(25-43)36-63/h1-17,27,37-45H,18-26,28-36H2
InChIKeyRIZNAAUTKYILMG-UHFFFAOYSA-N
MW878.22 g/mol
LogP15.84
Rot. Bonds7

About 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine

2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine (PubChem CID 169055138) has the molecular formula C63H63N3O and a molecular weight of 878.22 g/mol. Its IUPAC name is 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
PubChem CID169055138
Molecular FormulaC63H63N3O
Molecular Weight878.22 g/mol
Exact Mass877.50
IUPAC Name2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
SMILESc1cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)c2oc3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)ccc3c2c1
InChIInChI=1S/C63H63N3O/c1-2-54-53-17-10-49(46-4-11-50(12-5-46)61-28-37-18-38(29-61)20-39(19-37)30-61)27-56(53)67-57(54)55(3-1)60-65-58(47-6-13-51(14-7-47)62-31-40-21-41(32-62)23-42(22-40)33-62)64-59(66-60)48-8-15-52(16-9-48)63-34-43-24-44(35-63)26-45(25-43)36-63/h1-17,27,37-45H,18-26,28-36H2
InChIKeyRIZNAAUTKYILMG-UHFFFAOYSA-N
XLogP15.84
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.22
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-[4-(1-adamantyl)phenyl]-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798019
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-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
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-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808257
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-diphenyl-6-[7-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 166953095
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine (CID 169055138) is 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine is c1cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)c2oc3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)ccc3c2c1.
What is the InChIKey of 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine?
The InChIKey is RIZNAAUTKYILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63N3O/c1-2-54-53-17-10-49(46-4-11-50(12-5-46)61-28-37-18-38(29-61)20-39(19-37)30-61)27-56(53)67-57(54)55(3-1)60-65-58(47-6-13-51(14-7-47)62-31-40-21-41(32-62)23-42(22-40)33-62)64-59(66-60)48-8-15-52(16-9-48)63-34-43-24-44(35-63)26-45(25-43)36-63/h1-17,27,37-45H,18-26,28-36H2.
What are the key properties of 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine?
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine has a molecular weight of 878.22 g/mol, XLogP of 15.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine is sourced from PubChem (CID 169055138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).