2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C50H35N3O2 — CID 170231123

About 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 170231123) has the molecular formula C50H35N3O2 and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 170231123
• Molecular Formula: C50H35N3O2
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.27
• IUPAC Name: 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C\C=C/Cc1ccc(-c2nc(C3=CCCc4oc5cc(-c6ccc7c(c6)oc6ccc8ccccc8c67)ccc5c43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C50H35N3O2/c1-2-3-4-5-7-13-32-20-22-35(23-21-32)49-51-48(34-15-8-6-9-16-34)52-50(53-49)41-18-12-19-42-47(41)40-28-25-37(31-45(40)54-42)36-24-27-39-44(30-36)55-43-29-26-33-14-10-11-17-38(33)46(39)43/h2-11,14-18,20-31H,1,12-13,19H2/b4-3-,7-5-
• InChIKey: QEMRKSAIBRWDFV-MRWCJKGFSA-N
• XLogP: 12.89
• 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	709.85
LogP ≤ 5	12.89
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-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 170231123) is 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-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-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is C=C/C=C\C=C/Cc1ccc(-c2nc(C3=CCCc4oc5cc(-c6ccc7c(c6)oc6ccc8ccccc8c67)ccc5c43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is QEMRKSAIBRWDFV-MRWCJKGFSA-N. The full InChI is InChI=1S/C50H35N3O2/c1-2-3-4-5-7-13-32-20-22-35(23-21-32)49-51-48(34-15-8-6-9-16-34)52-50(53-49)41-18-12-19-42-47(41)40-28-25-37(31-45(40)54-42)36-24-27-39-44(30-36)55-43-29-26-33-14-10-11-17-38(33)46(39)43/h2-11,14-18,20-31H,1,12-13,19H2/b4-3-,7-5-.

What are the key properties of 2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

2-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 709.85 g/mol, XLogP of 12.89, 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-(7-naphtho[2,1-b][1]benzofuran-9-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170231123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).