2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C47H31N3O — CID 142343130

IUPAC2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3oc3c(-c5cc6ccccc6c6ccccc56)cccc34)n2)C=C1
InChIInChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-48-45(32-15-5-2-6-16-32)49-47(50-46)41-24-12-22-39-38-21-11-23-40(43(38)51-44(39)41)42-29-34-17-7-8-18-35(34)36-19-9-10-20-37(36)42/h1-15,17-29,32H,16H2
InChIKeyDALQMGHLQXNMOQ-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.35
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 142343130) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID142343130
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3oc3c(-c5cc6ccccc6c6ccccc56)cccc34)n2)C=C1
InChIInChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-48-45(32-15-5-2-6-16-32)49-47(50-46)41-24-12-22-39-38-21-11-23-40(43(38)51-44(39)41)42-29-34-17-7-8-18-35(34)36-19-9-10-20-37(36)42/h1-15,17-29,32H,16H2
InChIKeyDALQMGHLQXNMOQ-UHFFFAOYSA-N
XLogP12.35
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
CID 163811390
10-[3-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 146581785
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166742903
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-dibenzofuran-4-yl-4-(2-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155481415
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 167030413
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 142343130) is 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine is C1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3oc3c(-c5cc6ccccc6c6ccccc56)cccc34)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is DALQMGHLQXNMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-48-45(32-15-5-2-6-16-32)49-47(50-46)41-24-12-22-39-38-21-11-23-40(43(38)51-44(39)41)42-29-34-17-7-8-18-35(34)36-19-9-10-20-37(36)42/h1-15,17-29,32H,16H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 653.79 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 142343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).