2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine

C46H30N2S — CID 171583486

IUPAC2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)c4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-5-15-31(16-6-1)35-25-36(37-28-40(32-17-7-2-8-18-32)45-41(29-37)39-23-13-14-24-44(39)49-45)27-38(26-35)43-30-42(33-19-9-3-10-20-33)47-46(48-43)34-21-11-4-12-22-34/h1-30H
InChIKeyQUZLMDPBPTVFDJ-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.85
Rot. Bonds6

About 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine

2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine (PubChem CID 171583486) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
PubChem CID171583486
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)c4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-5-15-31(16-6-1)35-25-36(37-28-40(32-17-7-2-8-18-32)45-41(29-37)39-23-13-14-24-44(39)49-45)27-38(26-35)43-30-42(33-19-9-3-10-20-33)47-46(48-43)34-21-11-4-12-22-34/h1-30H
InChIKeyQUZLMDPBPTVFDJ-UHFFFAOYSA-N
XLogP12.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 153289591
4-[3-dibenzothiophen-4-yl-5-[2-[3-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 137465827
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171582824
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
CID 137465889
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine (CID 171583486) is 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)c4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The InChIKey is QUZLMDPBPTVFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-5-15-31(16-6-1)35-25-36(37-28-40(32-17-7-2-8-18-32)45-41(29-37)39-23-13-14-24-44(39)49-45)27-38(26-35)43-30-42(33-19-9-3-10-20-33)47-46(48-43)34-21-11-4-12-22-34/h1-30H.
What are the key properties of 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine has a molecular weight of 642.83 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 171583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).