2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine

C47H31N3O — CID 174316379

IUPAC2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4)n3)c3c(c2)oc2ccccc23)C=C1
InChIInChI=1S/C47H31N3O/c1-4-12-30(13-5-1)35-24-22-32-20-21-33-23-25-36(27-40(33)39(32)26-35)46-48-45(34-16-8-3-9-17-34)49-47(50-46)41-28-37(31-14-6-2-7-15-31)29-43-44(41)38-18-10-11-19-42(38)51-43/h1-14,16-29,31H,15H2
InChIKeyGYOHDFRBJKAWEX-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.35
Rot. Bonds5

About 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine

2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine (PubChem CID 174316379) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
PubChem CID174316379
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4)n3)c3c(c2)oc2ccccc23)C=C1
InChIInChI=1S/C47H31N3O/c1-4-12-30(13-5-1)35-24-22-32-20-21-33-23-25-36(27-40(33)39(32)26-35)46-48-45(34-16-8-3-9-17-34)49-47(50-46)41-28-37(31-14-6-2-7-15-31)29-43-44(41)38-18-10-11-19-42(38)51-43/h1-14,16-29,31H,15H2
InChIKeyGYOHDFRBJKAWEX-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-phenyl-4-(3-phenyldibenzofuran-1-yl)-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174314684
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(2-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170009511
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-phenanthren-3-yl-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742439
2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174259861
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-[10-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzofuran-5-yl]-6-phenyl-1,3,5-triazine
CID 164707909
2,4-diphenyl-6-[3-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 148977873
2-phenyl-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 162450867
2,4-di(dibenzofuran-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 163874534
2-phenyl-4-(7-phenyldibenzofuran-1-yl)-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174314692
2-dibenzofuran-1-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164747858
2-(3-dibenzofuran-2-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166742355

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine (CID 174316379) is 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine is C1=CCC(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4)n3)c3c(c2)oc2ccccc23)C=C1.
What is the InChIKey of 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine?
The InChIKey is GYOHDFRBJKAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-4-12-30(13-5-1)35-24-22-32-20-21-33-23-25-36(27-40(33)39(32)26-35)46-48-45(34-16-8-3-9-17-34)49-47(50-46)41-28-37(31-14-6-2-7-15-31)29-43-44(41)38-18-10-11-19-42(38)51-43/h1-14,16-29,31H,15H2.
What are the key properties of 2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine?
2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-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-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine is sourced from PubChem (CID 174316379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).