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

C49H31N3O — CID 167143962

IUPAC2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4oc5c6ccccc6c(-c6ccccc6)cc5c34)n2)C=C1
InChIInChI=1S/C49H31N3O/c1-3-12-30(13-4-1)42-29-43-45-41(20-11-21-44(45)53-46(43)40-19-10-9-18-37(40)42)49-51-47(32-15-5-2-6-16-32)50-48(52-49)34-24-25-36-33(28-34)23-27-38-35-17-8-7-14-31(35)22-26-39(36)38/h1-15,17-29,32H,16H2
InChIKeyWGOJMRAXBQWTKL-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.98
Rot. Bonds4

About 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

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 (PubChem CID 167143962) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
PubChem CID167143962
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4oc5c6ccccc6c(-c6ccccc6)cc5c34)n2)C=C1
InChIInChI=1S/C49H31N3O/c1-3-12-30(13-4-1)42-29-43-45-41(20-11-21-44(45)53-46(43)40-19-10-9-18-37(40)42)49-51-47(32-15-5-2-6-16-32)50-48(52-49)34-24-25-36-33(28-34)23-27-38-35-17-8-7-14-31(35)22-26-39(36)38/h1-15,17-29,32H,16H2
InChIKeyWGOJMRAXBQWTKL-UHFFFAOYSA-N
XLogP12.98
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.98
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-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
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-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)cyclohexa-1,3-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167113591
2-naphthalen-2-yl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176818745
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 176844444
2-naphthalen-2-yl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176817611
2-(5-phenanthren-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 174307223
2-chrysen-3-yl-4-phenyl-6-[7-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]-1,3,5-triazine
CID 176817888
2,4-dinaphthalen-2-yl-6-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)naphthalen-1-yl]-1,3,5-triazine
CID 176817948
2-naphthalen-2-yl-4-phenanthren-2-yl-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741408
2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 167030413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4oc5c6ccccc6c(-c6ccccc6)cc5c34)n2)C=C1.
What is the InChIKey of 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?
The InChIKey is WGOJMRAXBQWTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-12-30(13-4-1)42-29-43-45-41(20-11-21-44(45)53-46(43)40-19-10-9-18-37(40)42)49-51-47(32-15-5-2-6-16-32)50-48(52-49)34-24-25-36-33(28-34)23-27-38-35-17-8-7-14-31(35)22-26-39(36)38/h1-15,17-29,32H,16H2.
What are the key properties of 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?
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 has a molecular weight of 677.81 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167143962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).