2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C53H33N7O2 — CID 146666318

About 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 146666318) has the molecular formula C53H33N7O2 and a molecular weight of 799.89 g/mol. Its IUPAC name is 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 146666318
• Molecular Formula: C53H33N7O2
• Molecular Weight: 799.89 g/mol
• Exact Mass: 799.27
• IUPAC Name: 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccccn7)nc6)c(-c6ccc(-c7ccccn7)nc6)cc4O5)n3)cc2)cc1
• InChI: InChI=1S/C53H33N7O2/c1-3-11-34(12-4-1)35-17-19-37(20-18-35)52-58-51(36-13-5-2-6-14-36)59-53(60-52)38-23-26-47-48(29-38)62-50-31-42(40-22-25-46(57-33-40)44-16-8-10-28-55-44)41(30-49(50)61-47)39-21-24-45(56-32-39)43-15-7-9-27-54-43/h1-33H
• InChIKey: WZACCUYSALYAMS-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 108.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.89
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 146666318) is 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccccn7)nc6)c(-c6ccc(-c7ccccn7)nc6)cc4O5)n3)cc2)cc1.

What is the InChIKey of 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is WZACCUYSALYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N7O2/c1-3-11-34(12-4-1)35-17-19-37(20-18-35)52-58-51(36-13-5-2-6-14-36)59-53(60-52)38-23-26-47-48(29-38)62-50-31-42(40-22-25-46(57-33-40)44-16-8-10-28-55-44)41(30-49(50)61-47)39-21-24-45(56-32-39)43-15-7-9-27-54-43/h1-33H.

What are the key properties of 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 799.89 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146666318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).