2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

C45H27N3OS — CID 155078738

IUPAC2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-8-30(9-3-1)38-27-39(31-16-14-28(15-17-31)29-22-24-46-25-23-29)48-45(47-38)36-20-19-33(43-35-11-4-6-12-40(35)49-44(36)43)32-18-21-42-37(26-32)34-10-5-7-13-41(34)50-42/h1-27H
InChIKeyFFPYIEFFNAPFAG-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 155078738) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID155078738
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-2-8-30(9-3-1)38-27-39(31-16-14-28(15-17-31)29-22-24-46-25-23-29)48-45(47-38)36-20-19-33(43-35-11-4-6-12-40(35)49-44(36)43)32-18-21-42-37(26-32)34-10-5-7-13-41(34)50-42/h1-27H
InChIKeyFFPYIEFFNAPFAG-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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Related Compounds

4-[4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 155078060
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 155079414
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 155078730
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 159724346
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078124
4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078866
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
2-dibenzothiophen-2-yl-4-(1-phenyldibenzofuran-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176831417

Frequently Asked Questions

What is the IUPAC name of 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 155078738) is 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)c4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is FFPYIEFFNAPFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-8-30(9-3-1)38-27-39(31-16-14-28(15-17-31)29-22-24-46-25-23-29)48-45(47-38)36-20-19-33(43-35-11-4-6-12-40(35)49-44(36)43)32-18-21-42-37(26-32)34-10-5-7-13-41(34)50-42/h1-27H.
What are the key properties of 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-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 2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 155078738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).