2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine

C44H29N3O2 — CID 167122392

About 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine (PubChem CID 167122392) has the molecular formula C44H29N3O2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 167122392
• Molecular Formula: C44H29N3O2
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.23
• IUPAC Name: 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
• SMILES: C=C/C=C(\C=C/C)c1nc(-c2cccc3oc4ccccc4c23)nc(-c2c(-c3ccccc3)ccc3oc4cc5ccccc5cc4c23)n1
• InChI: InChI=1S/C44H29N3O2/c1-3-13-28(14-4-2)42-45-43(33-20-12-22-36-39(33)32-19-10-11-21-35(32)48-36)47-44(46-42)41-31(27-15-6-5-7-16-27)23-24-37-40(41)34-25-29-17-8-9-18-30(29)26-38(34)49-37/h3-26H,1H2,2H3/b14-4-,28-13+
• InChIKey: IOTVTIDTTOJVQE-ASYGFRESSA-N
• XLogP: 11.97
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	11.97
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-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine (CID 167122392) is 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine is C=C/C=C(\C=C/C)c1nc(-c2cccc3oc4ccccc4c23)nc(-c2c(-c3ccccc3)ccc3oc4cc5ccccc5cc4c23)n1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine?

The InChIKey is IOTVTIDTTOJVQE-ASYGFRESSA-N. The full InChI is InChI=1S/C44H29N3O2/c1-3-13-28(14-4-2)42-45-43(33-20-12-22-36-39(33)32-19-10-11-21-35(32)48-36)47-44(46-42)41-31(27-15-6-5-7-16-27)23-24-37-40(41)34-25-29-17-8-9-18-30(29)26-38(34)49-37/h3-26H,1H2,2H3/b14-4-,28-13+.

What are the key properties of 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine has a molecular weight of 631.74 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(2-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 167122392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).