4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine

C45H29N3S — CID 171584707

IUPAC4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc1
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)36-24-37(34-21-22-40-39-15-7-8-16-43(39)49-44(40)27-34)26-38(25-36)42-28-41(32-12-5-2-6-13-32)47-45(48-42)33-19-17-31(18-20-33)35-14-9-23-46-29-35/h1-29H
InChIKeyWDXUPJARHDCBFN-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 171584707) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID171584707
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc1
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)36-24-37(34-21-22-40-39-15-7-8-16-43(39)49-44(40)27-34)26-38(25-36)42-28-41(32-12-5-2-6-13-32)47-45(48-42)33-19-17-31(18-20-33)35-14-9-23-46-29-35/h1-29H
InChIKeyWDXUPJARHDCBFN-UHFFFAOYSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
4-dibenzothiophen-3-yl-2-methyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155603301
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 171584707) is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is WDXUPJARHDCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-3-10-30(11-4-1)36-24-37(34-21-22-40-39-15-7-8-16-43(39)49-44(40)27-34)26-38(25-36)42-28-41(32-12-5-2-6-13-32)47-45(48-42)33-19-17-31(18-20-33)35-14-9-23-46-29-35/h1-29H.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 643.82 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 171584707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).