2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine

C28H17IN2S — CID 147406182

IUPAC2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
SMILESIc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3sc4ccccc4c23)n1
InChIInChI=1S/C28H17IN2S/c29-26-17-23(20-15-13-19(14-16-20)18-7-2-1-3-8-18)30-28(31-26)22-10-6-12-25-27(22)21-9-4-5-11-24(21)32-25/h1-17H
InChIKeyDPSCFTYYIVDZLD-UHFFFAOYSA-N
MW540.43 g/mol
LogP8.45
Rot. Bonds3

About 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine

2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine (PubChem CID 147406182) has the molecular formula C28H17IN2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
PubChem CID147406182
Molecular FormulaC28H17IN2S
Molecular Weight540.43 g/mol
Exact Mass540.02
IUPAC Name2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
SMILESIc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3sc4ccccc4c23)n1
InChIInChI=1S/C28H17IN2S/c29-26-17-23(20-15-13-19(14-16-20)18-7-2-1-3-8-18)30-28(31-26)22-10-6-12-25-27(22)21-9-4-5-11-24(21)32-25/h1-17H
InChIKeyDPSCFTYYIVDZLD-UHFFFAOYSA-N
XLogP8.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
CID 148637654
2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine
CID 146943637
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine (CID 147406182) is 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine is Ic1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3sc4ccccc4c23)n1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine?
The InChIKey is DPSCFTYYIVDZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17IN2S/c29-26-17-23(20-15-13-19(14-16-20)18-7-2-1-3-8-18)30-28(31-26)22-10-6-12-25-27(22)21-9-4-5-11-24(21)32-25/h1-17H.
What are the key properties of 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine?
2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine has a molecular weight of 540.43 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 147406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).