2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

C46H31N3O — CID 145447457

About 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 145447457) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 145447457
• Molecular Formula: C46H31N3O
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: C1=CC2(c3ccccc3)CC2C=C1c1cccc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)c1
• InChI: InChI=1S/C46H31N3O/c1-4-12-30(13-5-1)43-47-44(31-14-6-2-7-15-31)49-45(48-43)38-20-11-21-41-42(38)39-28-34(22-23-40(39)50-41)32-16-10-17-33(26-32)35-24-25-46(29-37(46)27-35)36-18-8-3-9-19-36/h1-28,37H,29H2
• InChIKey: QSKIXQXGCBUSKK-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 145447457) is 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is C1=CC2(c3ccccc3)CC2C=C1c1cccc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)c1.

What is the InChIKey of 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is QSKIXQXGCBUSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-4-12-30(13-5-1)43-47-44(31-14-6-2-7-15-31)49-45(48-43)38-20-11-21-41-42(38)39-28-34(22-23-40(39)50-41)32-16-10-17-33(26-32)35-24-25-46(29-37(46)27-35)36-18-8-3-9-19-36/h1-28,37H,29H2.

What are the key properties of 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 641.77 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[8-[3-(6-phenyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 145447457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).