4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine

C50H32N4S — CID 155328901

IUPAC4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c5c4)n3)cc2)cc1
InChIInChI=1S/C50H32N4S/c1-5-13-33(14-6-1)34-21-23-38(24-22-34)46-32-45(37-19-11-4-12-20-37)51-49(54-46)39-26-28-47-42(29-39)41-27-25-40(30-48(41)55-47)50-52-43(35-15-7-2-8-16-35)31-44(53-50)36-17-9-3-10-18-36/h1-32H
InChIKeyWLUQEFCAUBPOJG-UHFFFAOYSA-N
MW720.90 g/mol
LogP13.30
Rot. Bonds7

About 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine

4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine (PubChem CID 155328901) has the molecular formula C50H32N4S and a molecular weight of 720.90 g/mol. Its IUPAC name is 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
PubChem CID155328901
Molecular FormulaC50H32N4S
Molecular Weight720.90 g/mol
Exact Mass720.23
IUPAC Name4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c5c4)n3)cc2)cc1
InChIInChI=1S/C50H32N4S/c1-5-13-33(14-6-1)34-21-23-38(24-22-34)46-32-45(37-19-11-4-12-20-37)51-49(54-46)39-26-28-47-42(29-39)41-27-25-40(30-48(41)55-47)50-52-43(35-15-7-2-8-16-35)31-44(53-50)36-17-9-3-10-18-36/h1-32H
InChIKeyWLUQEFCAUBPOJG-UHFFFAOYSA-N
XLogP13.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine (CID 155328901) is 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5sc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c5c4)n3)cc2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine?
The InChIKey is WLUQEFCAUBPOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4S/c1-5-13-33(14-6-1)34-21-23-38(24-22-34)46-32-45(37-19-11-4-12-20-37)51-49(54-46)39-26-28-47-42(29-39)41-27-25-40(30-48(41)55-47)50-52-43(35-15-7-2-8-16-35)31-44(53-50)36-17-9-3-10-18-36/h1-32H.
What are the key properties of 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine?
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine has a molecular weight of 720.90 g/mol, XLogP of 13.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine is sourced from PubChem (CID 155328901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).