2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C₄₉H₃₃N₅O₂ — CID 154950863

About 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 154950863) has the molecular formula C₄₉H₃₃N₅O₂ and a molecular weight of 723.84 g/mol. Its IUPAC name is 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 154950863
• Molecular Formula: C₄₉H₃₃N₅O₂
• Molecular Weight: 723.84 g/mol
• Exact Mass: 723.26
• IUPAC Name: 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: C1=CC2Oc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)c3OC2C=C1
• InChI: InChI=1S/C49H33N5O2/c1-3-13-33(14-4-1)47-52-48(34-15-5-2-6-16-34)54-49(53-47)35-23-21-32(22-24-35)39-25-26-40(46-45(39)55-43-19-7-8-20-44(43)56-46)36-29-37(41-17-9-11-27-50-41)31-38(30-36)42-18-10-12-28-51-42/h1-31,43-44H
• InChIKey: FUJBHJDVHSPOGE-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 82.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.84
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 154950863) is 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is C1=CC2Oc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)c3OC2C=C1.

What is the InChIKey of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is FUJBHJDVHSPOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5O2/c1-3-13-33(14-4-1)47-52-48(34-15-5-2-6-16-34)54-49(53-47)35-23-21-32(22-24-35)39-25-26-40(46-45(39)55-43-19-7-8-20-44(43)56-46)36-29-37(41-17-9-11-27-50-41)31-38(30-36)42-18-10-12-28-51-42/h1-31,43-44H.

What are the key properties of 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 723.84 g/mol, XLogP of 10.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 154950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154950863 — identifiers, structure, computed properties (public domain)

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