2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine

C48H30N6S — CID 155329014

IUPAC2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)cc3)cc(-c3cccnc3)n2)cc1
InChIInChI=1S/C48H30N6S/c1-4-11-33(12-5-1)45-50-41(29-42(51-45)38-17-10-26-49-30-38)32-20-18-31(19-21-32)36-23-25-43-40(27-36)39-24-22-37(28-44(39)55-43)48-53-46(34-13-6-2-7-14-34)52-47(54-48)35-15-8-3-9-16-35/h1-30H
InChIKeyIPFZLZCGUDHUAO-UHFFFAOYSA-N
MW722.88 g/mol
LogP12.09
Rot. Bonds7

About 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine

2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine (PubChem CID 155329014) has the molecular formula C48H30N6S and a molecular weight of 722.88 g/mol. Its IUPAC name is 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
PubChem CID155329014
Molecular FormulaC48H30N6S
Molecular Weight722.88 g/mol
Exact Mass722.23
IUPAC Name2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)cc3)cc(-c3cccnc3)n2)cc1
InChIInChI=1S/C48H30N6S/c1-4-11-33(12-5-1)45-50-41(29-42(51-45)38-17-10-26-49-30-38)32-20-18-31(19-21-32)36-23-25-43-40(27-36)39-24-22-37(28-44(39)55-43)48-53-46(34-13-6-2-7-14-34)52-47(54-48)35-15-8-3-9-16-35/h1-30H
InChIKeyIPFZLZCGUDHUAO-UHFFFAOYSA-N
XLogP12.09
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155328614
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
CID 149380850
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine (CID 155329014) is 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)cc3)cc(-c3cccnc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine?
The InChIKey is IPFZLZCGUDHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6S/c1-4-11-33(12-5-1)45-50-41(29-42(51-45)38-17-10-26-49-30-38)32-20-18-31(19-21-32)36-23-25-43-40(27-36)39-24-22-37(28-44(39)55-43)48-53-46(34-13-6-2-7-14-34)52-47(54-48)35-15-8-3-9-16-35/h1-30H.
What are the key properties of 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine?
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine has a molecular weight of 722.88 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine is sourced from PubChem (CID 155329014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).