4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C56H36N4O2 — CID 146666622

IUPAC4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccncc7)cc6)c(-c6ccc(-c7ccncc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H36N4O2/c1-3-7-37(8-4-1)38-15-21-45(22-16-38)50-36-51(60-56(59-50)46-9-5-2-6-10-46)47-23-24-52-53(33-47)62-55-35-49(44-19-13-40(14-20-44)42-27-31-58-32-28-42)48(34-54(55)61-52)43-17-11-39(12-18-43)41-25-29-57-30-26-41/h1-36H
InChIKeyOZUOELIHPSYOHY-UHFFFAOYSA-N
MW796.93 g/mol
LogP14.50
Rot. Bonds8

About 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146666622) has the molecular formula C56H36N4O2 and a molecular weight of 796.93 g/mol. Its IUPAC name is 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID146666622
Molecular FormulaC56H36N4O2
Molecular Weight796.93 g/mol
Exact Mass796.28
IUPAC Name4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccncc7)cc6)c(-c6ccc(-c7ccncc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H36N4O2/c1-3-7-37(8-4-1)38-15-21-45(22-16-38)50-36-51(60-56(59-50)46-9-5-2-6-10-46)47-23-24-52-53(33-47)62-55-35-49(44-19-13-40(14-20-44)42-27-31-58-32-28-42)48(34-54(55)61-52)43-17-11-39(12-18-43)41-25-29-57-30-26-41/h1-36H
InChIKeyOZUOELIHPSYOHY-UHFFFAOYSA-N
XLogP14.50
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146666622) is 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccncc7)cc6)c(-c6ccc(-c7ccncc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is OZUOELIHPSYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4O2/c1-3-7-37(8-4-1)38-15-21-45(22-16-38)50-36-51(60-56(59-50)46-9-5-2-6-10-46)47-23-24-52-53(33-47)62-55-35-49(44-19-13-40(14-20-44)42-27-31-58-32-28-42)48(34-54(55)61-52)43-17-11-39(12-18-43)41-25-29-57-30-26-41/h1-36H.
What are the key properties of 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 796.93 g/mol, XLogP of 14.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,8-bis(4-pyridin-4-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146666622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).