4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine

C50H32N2S — CID 171584218

IUPAC4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc(-c5ccccc5)c5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2S/c1-4-14-33(15-5-1)40-26-27-41(43-21-11-10-20-42(40)43)38-28-37(36-24-25-45-44-22-12-13-23-48(44)53-49(45)31-36)29-39(30-38)47-32-46(34-16-6-2-7-17-34)51-50(52-47)35-18-8-3-9-19-35/h1-32H
InChIKeyNBPVGYDNWFXFOF-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 171584218) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID171584218
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc(-c5ccccc5)c5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2S/c1-4-14-33(15-5-1)40-26-27-41(43-21-11-10-20-42(40)43)38-28-37(36-24-25-45-44-22-12-13-23-48(44)53-49(45)31-36)29-39(30-38)47-32-46(34-16-6-2-7-17-34)51-50(52-47)35-18-8-3-9-19-35/h1-32H
InChIKeyNBPVGYDNWFXFOF-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-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
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-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine (CID 171584218) is 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc(-c5ccccc5)c5ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is NBPVGYDNWFXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-4-14-33(15-5-1)40-26-27-41(43-21-11-10-20-42(40)43)38-28-37(36-24-25-45-44-22-12-13-23-48(44)53-49(45)31-36)29-39(30-38)47-32-46(34-16-6-2-7-17-34)51-50(52-47)35-18-8-3-9-19-35/h1-32H.
What are the key properties of 4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine 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-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171584218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).