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

C46H28N2S — CID 149499193

IUPAC2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(48-46(47-40)30-15-5-2-6-16-30)44-32(25-26-43-45(44)38-21-11-12-22-42(38)49-43)31-23-24-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H
InChIKeyZGQSQTDHTSXWSQ-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

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

2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (PubChem CID 149499193) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
PubChem CID149499193
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(48-46(47-40)30-15-5-2-6-16-30)44-32(25-26-43-45(44)38-21-11-12-22-42(38)49-43)31-23-24-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H
InChIKeyZGQSQTDHTSXWSQ-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

2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 147282825
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
2,4-diphenyl-6-[4-[1-(4-phenylphenyl)dibenzofuran-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzothiophen-2-yl)phenyl]-1,3,5-triazine
CID 158043860
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123
19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940105
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134250662
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (CID 149499193) is 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is c1ccc(-c2cc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The InChIKey is ZGQSQTDHTSXWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-29(14-4-1)40-28-41(48-46(47-40)30-15-5-2-6-16-30)44-32(25-26-43-45(44)38-21-11-12-22-42(38)49-43)31-23-24-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)39(37)27-31/h1-28H.
What are the key properties of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
2,4-diphenyl-6-(2-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 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is sourced from PubChem (CID 149499193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).