4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C56H36N4O2 — CID 146666787

IUPAC4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7cccnc7)cc6)c(-c6ccc(-c7cccnc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H36N4O2/c1-3-9-37(10-4-1)38-19-25-43(26-20-38)50-34-51(60-56(59-50)44-11-5-2-6-12-44)45-27-28-52-53(31-45)62-55-33-49(42-23-17-40(18-24-42)47-14-8-30-58-36-47)48(32-54(55)61-52)41-21-15-39(16-22-41)46-13-7-29-57-35-46/h1-36H
InChIKeyBFNNNBURCGHJSJ-UHFFFAOYSA-N
MW796.93 g/mol
LogP14.50
Rot. Bonds8

About 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146666787) has the molecular formula C56H36N4O2 and a molecular weight of 796.93 g/mol. Its IUPAC name is 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID146666787
Molecular FormulaC56H36N4O2
Molecular Weight796.93 g/mol
Exact Mass796.28
IUPAC Name4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7cccnc7)cc6)c(-c6ccc(-c7cccnc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C56H36N4O2/c1-3-9-37(10-4-1)38-19-25-43(26-20-38)50-34-51(60-56(59-50)44-11-5-2-6-12-44)45-27-28-52-53(31-45)62-55-33-49(42-23-17-40(18-24-42)47-14-8-30-58-36-47)48(32-54(55)61-52)41-21-15-39(16-22-41)46-13-7-29-57-35-46/h1-36H
InChIKeyBFNNNBURCGHJSJ-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-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146666787) is 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7cccnc7)cc6)c(-c6ccc(-c7cccnc7)cc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is BFNNNBURCGHJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4O2/c1-3-9-37(10-4-1)38-19-25-43(26-20-38)50-34-51(60-56(59-50)44-11-5-2-6-12-44)45-27-28-52-53(31-45)62-55-33-49(42-23-17-40(18-24-42)47-14-8-30-58-36-47)48(32-54(55)61-52)41-21-15-39(16-22-41)46-13-7-29-57-35-46/h1-36H.
What are the key properties of 4-[7,8-bis(4-pyridin-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[7,8-bis(4-pyridin-3-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-3-ylphenyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146666787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).