4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

C45H27N3OS — CID 130263413

IUPAC4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5sc6ccccc6c5c4)n3)c2)c1
InChIInChI=1S/C45H27N3OS/c1-3-12-41-35(10-1)36-20-18-31(25-42(36)49-41)28-14-16-29(17-15-28)39-26-40(32-19-21-44-38(24-32)37-11-2-4-13-43(37)50-44)48-45(47-39)33-8-5-7-30(23-33)34-9-6-22-46-27-34/h1-27H
InChIKeyVRCVNVRJKPUKAX-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263413) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263413
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5sc6ccccc6c5c4)n3)c2)c1
InChIInChI=1S/C45H27N3OS/c1-3-12-41-35(10-1)36-20-18-31(25-42(36)49-41)28-14-16-29(17-15-28)39-26-40(32-19-21-44-38(24-32)37-11-2-4-13-43(37)50-44)48-45(47-39)33-8-5-7-30(23-33)34-9-6-22-46-27-34/h1-27H
InChIKeyVRCVNVRJKPUKAX-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263413) is 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5sc6ccccc6c5c4)n3)c2)c1.
What is the InChIKey of 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is VRCVNVRJKPUKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-12-41-35(10-1)36-20-18-31(25-42(36)49-41)28-14-16-29(17-15-28)39-26-40(32-19-21-44-38(24-32)37-11-2-4-13-43(37)50-44)48-45(47-39)33-8-5-7-30(23-33)34-9-6-22-46-27-34/h1-27H.
What are the key properties of 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-3-ylphenyl)-6-dibenzothiophen-2-yl-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).