4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

C44H28N4O2 — CID 146666555

IUPAC4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6cccnc6)c(-c6cccnc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C44H28N4O2/c1-3-9-29(10-4-1)30-15-17-31(18-16-30)38-26-39(48-44(47-38)32-11-5-2-6-12-32)33-19-20-40-41(23-33)50-43-25-37(35-14-8-22-46-28-35)36(24-42(43)49-40)34-13-7-21-45-27-34/h1-28H
InChIKeyVFRKKMQDXWJTAR-UHFFFAOYSA-N
MW644.73 g/mol
LogP11.17
Rot. Bonds6

About 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146666555) has the molecular formula C44H28N4O2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID146666555
Molecular FormulaC44H28N4O2
Molecular Weight644.73 g/mol
Exact Mass644.22
IUPAC Name4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6cccnc6)c(-c6cccnc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C44H28N4O2/c1-3-9-29(10-4-1)30-15-17-31(18-16-30)38-26-39(48-44(47-38)32-11-5-2-6-12-32)33-19-20-40-41(23-33)50-43-25-37(35-14-8-22-46-28-35)36(24-42(43)49-40)34-13-7-21-45-27-34/h1-28H
InChIKeyVFRKKMQDXWJTAR-UHFFFAOYSA-N
XLogP11.17
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146666555) is 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6cccnc6)c(-c6cccnc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is VFRKKMQDXWJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O2/c1-3-9-29(10-4-1)30-15-17-31(18-16-30)38-26-39(48-44(47-38)32-11-5-2-6-12-32)33-19-20-40-41(23-33)50-43-25-37(35-14-8-22-46-28-35)36(24-42(43)49-40)34-13-7-21-45-27-34/h1-28H.
What are the key properties of 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 644.73 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dipyridin-3-yldibenzo-p-dioxin-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).