2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

C42H29N3O — CID 170126685

About 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 170126685) has the molecular formula C42H29N3O and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 170126685
• Molecular Formula: C42H29N3O
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: Cc1ccccc1/C=C\C=C\c1ccc2c(c1)oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c12
• InChI: InChI=1S/C42H29N3O/c1-28-12-5-7-14-30(28)15-8-6-13-29-22-25-35-38(26-29)46-37-21-11-20-36(39(35)37)42-44-40(32-17-3-2-4-18-32)43-41(45-42)34-24-23-31-16-9-10-19-33(31)27-34/h2-27H,1H3/b13-6+,15-8-
• InChIKey: DNONZEOPIDSAEG-ILAABFCFSA-N
• XLogP: 10.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 170126685) is 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is Cc1ccccc1/C=C\C=C\c1ccc2c(c1)oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c12.

What is the InChIKey of 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is DNONZEOPIDSAEG-ILAABFCFSA-N. The full InChI is InChI=1S/C42H29N3O/c1-28-12-5-7-14-30(28)15-8-6-13-29-22-25-35-38(26-29)46-37-21-11-20-36(39(35)37)42-44-40(32-17-3-2-4-18-32)43-41(45-42)34-24-23-31-16-9-10-19-33(31)27-34/h2-27H,1H3/b13-6+,15-8-.

What are the key properties of 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 591.71 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1E,3Z)-4-(2-methylphenyl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170126685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).