4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine

C50H32N2S — CID 171582942

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-14-33(15-4-1)38-29-39(42-23-13-24-45-44-22-11-12-25-48(44)53-49(42)45)31-40(30-38)46-32-47(52-50(51-46)35-17-5-2-6-18-35)43-21-10-9-20-41(43)37-27-26-34-16-7-8-19-36(34)28-37/h1-32H
InChIKeyHDUREYOBLBRLTC-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine (PubChem CID 171582942) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
PubChem CID171582942
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-14-33(15-4-1)38-29-39(42-23-13-24-45-44-22-11-12-25-48(44)53-49(42)45)31-40(30-38)46-32-47(52-50(51-46)35-17-5-2-6-18-35)43-21-10-9-20-41(43)37-27-26-34-16-7-8-19-36(34)28-37/h1-32H
InChIKeyHDUREYOBLBRLTC-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942411

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine (CID 171582942) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The InChIKey is HDUREYOBLBRLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-14-33(15-4-1)38-29-39(42-23-13-24-45-44-22-11-12-25-48(44)53-49(42)45)31-40(30-38)46-32-47(52-50(51-46)35-17-5-2-6-18-35)43-21-10-9-20-41(43)37-27-26-34-16-7-8-19-36(34)28-37/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine has a molecular weight of 692.89 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171582942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).