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

C45H29N3O — CID 167029846

IUPAC6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3cc4ccccc4c4ccccc34)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-13-29(14-3-1)43-46-44(48-45(47-43)38-27-31-16-6-7-17-33(31)35-18-8-9-19-36(35)38)37-21-11-23-40-42(37)41-34(20-10-22-39(41)49-40)32-25-24-28-12-4-5-15-30(28)26-32/h1-27,43H,(H,46,47,48)
InChIKeyLAFYGXMRROMAIM-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.21
Rot. Bonds4

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

6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167029846) 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-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167029846
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3cc4ccccc4c4ccccc34)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-13-29(14-3-1)43-46-44(48-45(47-43)38-27-31-16-6-7-17-33(31)35-18-8-9-19-36(35)38)37-21-11-23-40-42(37)41-34(20-10-22-39(41)49-40)32-25-24-28-12-4-5-15-30(28)26-32/h1-27,43H,(H,46,47,48)
InChIKeyLAFYGXMRROMAIM-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

4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 167030279
6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029850
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 167029547
4-naphthalen-2-yl-6-(2-phenanthren-9-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167030408
4-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
CID 166801524
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-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
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-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
2-dibenzofuran-3-yl-6-naphthalen-2-yl-4-(6-phenanthren-9-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170294237
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

Frequently Asked Questions

What is the IUPAC name of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine (CID 167029846) is 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-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-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3cc4ccccc4c4ccccc34)N=C(c3cccc4oc5cccc(-c6ccc7ccccc7c6)c5c34)N2)cc1.
What is the InChIKey of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is LAFYGXMRROMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-13-29(14-3-1)43-46-44(48-45(47-43)38-27-31-16-6-7-17-33(31)35-18-8-9-19-36(35)38)37-21-11-23-40-42(37)41-34(20-10-22-39(41)49-40)32-25-24-28-12-4-5-15-30(28)26-32/h1-27,43H,(H,46,47,48).
What are the key properties of 6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine?
6-(9-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-9-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-9-yl-2-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).