2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C52H33N3O2 — CID 170128465

About 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 170128465) has the molecular formula C52H33N3O2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 170128465
• Molecular Formula: C52H33N3O2
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.26
• IUPAC Name: 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• SMILES: Cc1c(/C=C\C=C\c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c23)oc2c1ccc1ccccc12
• InChI: InChI=1S/C52H33N3O2/c1-32-37-29-27-34-15-6-9-20-39(34)49(37)57-45(32)24-12-5-14-33-26-28-42-47(30-33)56-46-25-13-23-43(48(42)46)51-53-50(35-16-3-2-4-17-35)54-52(55-51)44-31-36-18-7-8-19-38(36)40-21-10-11-22-41(40)44/h2-31H,1H3/b14-5+,24-12-
• InChIKey: GXINXNAHHHGCSK-MMSRKXKASA-N
• XLogP: 14.01
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 170128465) is 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is Cc1c(/C=C\C=C\c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c23)oc2c1ccc1ccccc12.

What is the InChIKey of 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The InChIKey is GXINXNAHHHGCSK-MMSRKXKASA-N. The full InChI is InChI=1S/C52H33N3O2/c1-32-37-29-27-34-15-6-9-20-39(34)49(37)57-45(32)24-12-5-14-33-26-28-42-47(30-33)56-46-25-13-23-43(48(42)46)51-53-50(35-16-3-2-4-17-35)54-52(55-51)44-31-36-18-7-8-19-38(36)40-21-10-11-22-41(40)44/h2-31H,1H3/b14-5+,24-12-.

What are the key properties of 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 731.86 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1E,3Z)-4-(3-methylbenzo[g][1]benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170128465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).