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

C28H17IN2S — CID 146943637

IUPAC2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine
SMILESIc1cc(-c2ccccc2-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C28H17IN2S/c29-26-17-24(20-12-5-4-11-19(20)18-9-2-1-3-10-18)30-28(31-26)23-15-8-14-22-21-13-6-7-16-25(21)32-27(22)23/h1-17H
InChIKeyAHJHRQYBYMXEIX-UHFFFAOYSA-N
MW540.43 g/mol
LogP8.45
Rot. Bonds3

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

2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine (PubChem CID 146943637) has the molecular formula C28H17IN2S and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine
PubChem CID146943637
Molecular FormulaC28H17IN2S
Molecular Weight540.43 g/mol
Exact Mass540.02
IUPAC Name2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine
SMILESIc1cc(-c2ccccc2-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C28H17IN2S/c29-26-17-24(20-12-5-4-11-19(20)18-9-2-1-3-10-18)30-28(31-26)23-15-8-14-22-21-13-6-7-16-25(21)32-27(22)23/h1-17H
InChIKeyAHJHRQYBYMXEIX-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-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
4-dibenzothiophen-4-yl-6-methyl-2-(2-phenylphenyl)pyrimidine
CID 148792631
2-dibenzothiophen-4-yl-4-(3,5-diphenylphenyl)-6-methylpyrimidine;2-dibenzothiophen-4-yl-4-methyl-6-(2-phenylphenyl)pyrimidine;2-dibenzothiophen-4-yl-4-methyl-6-(3-phenylphenyl)pyrimidine;2-dibenzothiophen-4-yl-4-methyl-6-(4-phenylphenyl)pyrimidine;2-dibenzothiophen-4-yl-4-methyl-6-phenylpyrimidine
CID 157245340
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2,4-di(dibenzothiophen-4-yl)-6-[4-phenyl-2-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349309
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
CID 147406182
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine (CID 146943637) is 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine is Ic1cc(-c2ccccc2-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine?
The InChIKey is AHJHRQYBYMXEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17IN2S/c29-26-17-24(20-12-5-4-11-19(20)18-9-2-1-3-10-18)30-28(31-26)23-15-8-14-22-21-13-6-7-16-25(21)32-27(22)23/h1-17H.
What are the key properties of 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine?
2-dibenzothiophen-4-yl-4-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 2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 146943637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).