4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine

C28H17IN2S — CID 166850989

IUPAC4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
SMILESIc1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C28H17IN2S/c29-28-30-24(19-14-15-23-22-12-6-7-13-26(22)32-27(23)16-19)17-25(31-28)21-11-5-4-10-20(21)18-8-2-1-3-9-18/h1-17H
InChIKeyUNDFUGULSVEQGX-UHFFFAOYSA-N
MW540.43 g/mol
LogP8.45
Rot. Bonds3

About 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine

4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine (PubChem CID 166850989) has the molecular formula C28H17IN2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
PubChem CID166850989
Molecular FormulaC28H17IN2S
Molecular Weight540.43 g/mol
Exact Mass540.02
IUPAC Name4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
SMILESIc1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C28H17IN2S/c29-28-30-24(19-14-15-23-22-12-6-7-13-26(22)32-27(23)16-19)17-25(31-28)21-11-5-4-10-20(21)18-8-2-1-3-9-18/h1-17H
InChIKeyUNDFUGULSVEQGX-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

4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
CID 146186804
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine
CID 155018297
4-dibenzothiophen-2-yl-2-methyl-6-(2-phenylphenyl)pyrimidine
CID 147486733
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
CID 135383460
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine (CID 166850989) is 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine is Ic1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccccc2-c2ccccc2)n1.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine?
The InChIKey is UNDFUGULSVEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17IN2S/c29-28-30-24(19-14-15-23-22-12-6-7-13-26(22)32-27(23)16-19)17-25(31-28)21-11-5-4-10-20(21)18-8-2-1-3-9-18/h1-17H.
What are the key properties of 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine?
4-dibenzothiophen-3-yl-2-iodo-6-(2-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 4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 166850989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).