2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine

C43H27N5O2 — CID 162457178

About 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162457178) has the molecular formula C43H27N5O2 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 162457178
• Molecular Formula: C43H27N5O2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.22
• IUPAC Name: 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C=C/C=C\C=C\c1nc(-c2cccc3oc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c23)nc2c1oc1ccccc12
• InChI: InChI=1S/C43H27N5O2/c1-2-3-4-11-24-33-39-37(29-20-12-13-25-34(29)49-39)45-42(44-33)31-22-15-26-35-36(31)30-21-14-23-32(38(30)50-35)43-47-40(27-16-7-5-8-17-27)46-41(48-43)28-18-9-6-10-19-28/h2-26H,1H2/b4-3-,24-11+
• InChIKey: DUMGPGGRPPENKO-FEFYROFESA-N
• XLogP: 10.88
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine (CID 162457178) is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine is C=C/C=C\C=C\c1nc(-c2cccc3oc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c23)nc2c1oc1ccccc12.

What is the InChIKey of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is DUMGPGGRPPENKO-FEFYROFESA-N. The full InChI is InChI=1S/C43H27N5O2/c1-2-3-4-11-24-33-39-37(29-20-12-13-25-34(29)49-39)45-42(44-33)31-22-15-26-35-36(31)30-21-14-23-32(38(30)50-35)43-47-40(27-16-7-5-8-17-27)46-41(48-43)28-18-9-6-10-19-28/h2-26H,1H2/b4-3-,24-11+.

What are the key properties of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine?

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 645.72 g/mol, XLogP of 10.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162457178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).