2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C50H33N3O2 — CID 170220733

About 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 170220733) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 170220733
• Molecular Formula: C50H33N3O2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C\C=C/Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6c7ccccc7cc7oc8ccccc8c67)cccc5c34)n2)cc1
• InChI: InChI=1S/C50H33N3O2/c1-2-3-4-5-7-16-32-27-29-34(30-28-32)49-51-48(33-17-8-6-9-18-33)52-50(53-49)40-24-15-26-42-44(40)38-22-14-23-39(47(38)55-42)45-36-20-11-10-19-35(36)31-43-46(45)37-21-12-13-25-41(37)54-43/h2-15,17-31H,1,16H2/b4-3-,7-5-
• InChIKey: ZOHKHPVSRVDEAA-MRWCJKGFSA-N
• XLogP: 13.33
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	13.33
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-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 170220733) is 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is C=C/C=C\C=C/Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6c7ccccc7cc7oc8ccccc8c67)cccc5c34)n2)cc1.

What is the InChIKey of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is ZOHKHPVSRVDEAA-MRWCJKGFSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-2-3-4-5-7-16-32-27-29-34(30-28-32)49-51-48(33-17-8-6-9-18-33)52-50(53-49)40-24-15-26-42-44(40)38-22-14-23-39(47(38)55-42)45-36-20-11-10-19-35(36)31-43-46(45)37-21-12-13-25-41(37)54-43/h2-15,17-31H,1,16H2/b4-3-,7-5-.

What are the key properties of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 707.83 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(6-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170220733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).