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

C39H25N3S — CID 171585810

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccncc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C39H25N3S/c1-3-10-26(11-4-1)29-22-30(32-15-9-16-34-33-14-7-8-17-37(33)43-38(32)34)24-31(23-29)36-25-35(27-12-5-2-6-13-27)41-39(42-36)28-18-20-40-21-19-28/h1-25H
InChIKeyLGGOFQWYLZJDPB-UHFFFAOYSA-N
MW567.72 g/mol
LogP10.57
Rot. Bonds5

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

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine (PubChem CID 171585810) has the molecular formula C39H25N3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
PubChem CID171585810
Molecular FormulaC39H25N3S
Molecular Weight567.72 g/mol
Exact Mass567.18
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccncc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C39H25N3S/c1-3-10-26(11-4-1)29-22-30(32-15-9-16-34-33-14-7-8-17-37(33)43-38(32)34)24-31(23-29)36-25-35(27-12-5-2-6-13-27)41-39(42-36)28-18-20-40-21-19-28/h1-25H
InChIKeyLGGOFQWYLZJDPB-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-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130262627
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
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
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine (CID 171585810) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccncc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine?
The InChIKey is LGGOFQWYLZJDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3S/c1-3-10-26(11-4-1)29-22-30(32-15-9-16-34-33-14-7-8-17-37(33)43-38(32)34)24-31(23-29)36-25-35(27-12-5-2-6-13-27)41-39(42-36)28-18-20-40-21-19-28/h1-25H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine 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-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 171585810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).