2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

C40H27N3O2 — CID 170231318

About 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 170231318) has the molecular formula C40H27N3O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 170231318
• Molecular Formula: C40H27N3O2
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C\C=C/Cc1ccc2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccccc23)n1
• InChI: InChI=1S/C40H27N3O2/c1-2-3-4-5-7-15-26-24-25-34-36(30-19-11-13-23-33(30)44-34)35(26)40-42-38(27-16-8-6-9-17-27)41-39(43-40)31-21-14-20-29-28-18-10-12-22-32(28)45-37(29)31/h2-14,16-25H,1,15H2/b4-3-,7-5-
• InChIKey: OGXQQKYAQVRLFX-MRWCJKGFSA-N
• XLogP: 10.51
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 170231318) is 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is C=C/C=C\C=C/Cc1ccc2oc3ccccc3c2c1-c1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccccc23)n1.

What is the InChIKey of 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is OGXQQKYAQVRLFX-MRWCJKGFSA-N. The full InChI is InChI=1S/C40H27N3O2/c1-2-3-4-5-7-15-26-24-25-34-36(30-19-11-13-23-33(30)44-34)35(26)40-42-38(27-16-8-6-9-17-27)41-39(43-40)31-21-14-20-29-28-18-10-12-22-32(28)45-37(29)31/h2-14,16-25H,1,15H2/b4-3-,7-5-.

What are the key properties of 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 581.68 g/mol, XLogP of 10.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-[2-[(2Z,4Z)-hepta-2,4,6-trienyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170231318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).