4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine

C46H28N2S — CID 166952421

IUPAC4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5c34)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)38-22-12-24-43-45(38)44-32(21-11-23-42(44)49-43)31-25-26-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H
InChIKeyCUECZBXOEHUZEV-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine

4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (PubChem CID 166952421) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
PubChem CID166952421
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5c34)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)38-22-12-24-43-45(38)44-32(21-11-23-42(44)49-43)31-25-26-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H
InChIKeyCUECZBXOEHUZEV-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 149499193
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
CID 147406182
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (CID 166952421) is 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5c34)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The InChIKey is CUECZBXOEHUZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(30-15-5-2-6-16-30)48-46(47-40)38-22-12-24-43-45(38)44-32(21-11-23-42(44)49-43)31-25-26-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H.
What are the key properties of 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is sourced from PubChem (CID 166952421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).