6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine

C45H29N3O — CID 167029850

IUPAC6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-31(13-3-1)43-46-44(34-25-23-30-22-21-29-11-6-7-15-35(29)38(30)27-34)48-45(47-43)37-17-9-19-40-42(37)41-36(16-8-18-39(41)49-40)33-24-20-28-10-4-5-14-32(28)26-33/h1-27,43H,(H,46,47,48)
InChIKeyFCZSOVQZBCLQLO-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.21
Rot. Bonds4

About 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine

6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167029850) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167029850
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-31(13-3-1)43-46-44(34-25-23-30-22-21-29-11-6-7-15-35(29)38(30)27-34)48-45(47-43)37-17-9-19-40-42(37)41-36(16-8-18-39(41)49-40)33-24-20-28-10-4-5-14-32(28)26-33/h1-27,43H,(H,46,47,48)
InChIKeyFCZSOVQZBCLQLO-UHFFFAOYSA-N
XLogP11.21
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.21
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
4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 167030279
6-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 137285203
4-dibenzofuran-4-yl-6-(8-phenanthren-3-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 137301524
2,4-diphenyl-6-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
6-naphthalen-1-yl-4-naphthalen-2-yl-2-[3-[7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 164569389
4-naphthalen-2-yl-6-(2-phenanthren-9-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167030408
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-[3-(8-phenyldibenzofuran-1-yl)phenyl]-1,2-dihydro-1,3,5-triazine
CID 167030113
2,6-diphenyl-4-(9-triphenylen-2-yldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazine
CID 166961434
2,4-diphenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 166961389
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 167029547
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864

Frequently Asked Questions

What is the IUPAC name of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine (CID 167029850) is 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1.
What is the InChIKey of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is FCZSOVQZBCLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-12-31(13-3-1)43-46-44(34-25-23-30-22-21-29-11-6-7-15-35(29)38(30)27-34)48-45(47-43)37-17-9-19-40-42(37)41-36(16-8-18-39(41)49-40)33-24-20-28-10-4-5-14-32(28)26-33/h1-27,43H,(H,46,47,48).
What are the key properties of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).