4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine

C47H31N3O — CID 167030279

IUPAC4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cccc4oc5cccc(C6=NC(c7cc8ccccc8c8ccccc78)=NC(c7ccccc7)N6)c5c34)cc2)cc1
InChIInChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)36-21-11-23-41-43(36)44-39(22-12-24-42(44)51-41)46-48-45(33-15-5-2-6-16-33)49-47(50-46)40-29-34-17-7-8-18-35(34)37-19-9-10-20-38(37)40/h1-29,45H,(H,48,49,50)
InChIKeySFEYEDYWVSYYNH-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.72
Rot. Bonds5

About 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine

4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 167030279) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
PubChem CID167030279
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3cccc4oc5cccc(C6=NC(c7cc8ccccc8c8ccccc78)=NC(c7ccccc7)N6)c5c34)cc2)cc1
InChIInChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)36-21-11-23-41-43(36)44-39(22-12-24-42(44)51-41)46-48-45(33-15-5-2-6-16-33)49-47(50-46)40-29-34-17-7-8-18-35(34)37-19-9-10-20-38(37)40/h1-29,45H,(H,48,49,50)
InChIKeySFEYEDYWVSYYNH-UHFFFAOYSA-N
XLogP11.72
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029846
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 167029547
2,4-diphenyl-6-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029850
6-(2-dibenzofuran-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167008301
2,4-diphenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 166961389
2-phenyl-6-(6-phenylnaphthalen-1-yl)-4-[2-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazine
CID 174322101
4-dibenzofuran-4-yl-6-(8-phenanthren-3-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 137301524
4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170247021
2,6-diphenyl-4-(9-triphenylen-2-yldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazine
CID 166961434
6-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 137285203
6-phenanthren-3-yl-4-[2-(6-phenyldibenzofuran-1-yl)phenyl]-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167029607

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine (CID 167030279) is 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine is c1ccc(-c2ccc(-c3cccc4oc5cccc(C6=NC(c7cc8ccccc8c8ccccc78)=NC(c7ccccc7)N6)c5c34)cc2)cc1.
What is the InChIKey of 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine?
The InChIKey is SFEYEDYWVSYYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)36-21-11-23-41-43(36)44-39(22-12-24-42(44)51-41)46-48-45(33-15-5-2-6-16-33)49-47(50-46)40-29-34-17-7-8-18-35(34)37-19-9-10-20-38(37)40/h1-29,45H,(H,48,49,50).
What are the key properties of 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine?
4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 653.79 g/mol, XLogP of 11.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).