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

C39H25N3S — CID 130263534

IUPAC4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C39H25N3S/c1-2-8-28(9-3-1)35-24-36(42-39(41-35)30-21-15-26(16-22-30)31-10-7-23-40-25-31)29-19-17-27(18-20-29)32-12-6-13-34-33-11-4-5-14-37(33)43-38(32)34/h1-25H
InChIKeyBRVQOINXPXZRRH-UHFFFAOYSA-N
MW567.72 g/mol
LogP10.57
Rot. Bonds5

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

4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263534) has the molecular formula C39H25N3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263534
Molecular FormulaC39H25N3S
Molecular Weight567.72 g/mol
Exact Mass567.18
IUPAC Name4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C39H25N3S/c1-2-8-28(9-3-1)35-24-36(42-39(41-35)30-21-15-26(16-22-30)31-10-7-23-40-25-31)29-19-17-27(18-20-29)32-12-6-13-34-33-11-4-5-14-37(33)43-38(32)34/h1-25H
InChIKeyBRVQOINXPXZRRH-UHFFFAOYSA-N
XLogP10.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583509
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 155079127
5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130262136
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130263534) is 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is BRVQOINXPXZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3S/c1-2-8-28(9-3-1)35-24-36(42-39(41-35)30-21-15-26(16-22-30)31-10-7-23-40-25-31)29-19-17-27(18-20-29)32-12-6-13-34-33-11-4-5-14-37(33)43-38(32)34/h1-25H.
What are the key properties of 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 567.72 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).