2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine

C49H37N3O2 — CID 166017896

IUPAC2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3O2/c1-2-9-32(10-3-1)46-50-47(33-19-17-31(18-20-33)37-12-8-13-39-38-11-4-6-15-42(38)54-45(37)39)52-48(51-46)34-21-22-41-44(28-34)53-43-16-7-5-14-40(43)49(41)35-24-29-23-30(26-35)27-36(49)25-29/h1-22,28-30,35-36H,23-27H2
InChIKeyGXWVWUXKAXIXHY-UHFFFAOYSA-N
MW699.85 g/mol
LogP12.29
Rot. Bonds4

About 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine (PubChem CID 166017896) has the molecular formula C49H37N3O2 and a molecular weight of 699.85 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
PubChem CID166017896
Molecular FormulaC49H37N3O2
Molecular Weight699.85 g/mol
Exact Mass699.29
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3O2/c1-2-9-32(10-3-1)46-50-47(33-19-17-31(18-20-33)37-12-8-13-39-38-11-4-6-15-42(38)54-45(37)39)52-48(51-46)34-21-22-41-44(28-34)53-43-16-7-5-14-40(43)49(41)35-24-29-23-30(26-35)27-36(49)25-29/h1-22,28-30,35-36H,23-27H2
InChIKeyGXWVWUXKAXIXHY-UHFFFAOYSA-N
XLogP12.29
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 166017792
2-dibenzofuran-4-yl-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-1'-yl-1,3,5-triazine
CID 156561204
2-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-phenylphenyl)phenyl]-6-spiro[adamantane-2,12'-indeno[2,1-a]oxanthrene]-9'-yl-1,3,5-triazine
CID 168834420
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017992
2-dibenzofuran-3-yl-4-[6-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 165382201
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155443037
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,9'-xanthene]-2'-yl-1,3,5-triazine
CID 166017775
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573656
4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
CID 168834527
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-dibenzofuran-4-yl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazine
CID 167349465

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine (CID 166017896) is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine?
The InChIKey is GXWVWUXKAXIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3O2/c1-2-9-32(10-3-1)46-50-47(33-19-17-31(18-20-33)37-12-8-13-39-38-11-4-6-15-42(38)54-45(37)39)52-48(51-46)34-21-22-41-44(28-34)53-43-16-7-5-14-40(43)49(41)35-24-29-23-30(26-35)27-36(49)25-29/h1-22,28-30,35-36H,23-27H2.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine?
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine has a molecular weight of 699.85 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 166017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).