2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine

C32H19ClN2S — CID 155018297

IUPAC2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)c3ccccc23)n1
InChIInChI=1S/C32H19ClN2S/c33-32-34-28(20-8-2-1-3-9-20)19-29(35-32)25-17-16-22(23-10-4-5-11-24(23)25)21-14-15-27-26-12-6-7-13-30(26)36-31(27)18-21/h1-19H
InChIKeyCGUIBXVURCTRPG-UHFFFAOYSA-N
MW499.04 g/mol
LogP9.65
Rot. Bonds3

About 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine

2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine (PubChem CID 155018297) has the molecular formula C32H19ClN2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine
PubChem CID155018297
Molecular FormulaC32H19ClN2S
Molecular Weight499.04 g/mol
Exact Mass498.10
IUPAC Name2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)c3ccccc23)n1
InChIInChI=1S/C32H19ClN2S/c33-32-34-28(20-8-2-1-3-9-20)19-29(35-32)25-17-16-22(23-10-4-5-11-24(23)25)21-14-15-27-26-12-6-7-13-30(26)36-31(27)18-21/h1-19H
InChIKeyCGUIBXVURCTRPG-UHFFFAOYSA-N
XLogP9.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
CID 135383460
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
CID 166850989
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine?
The IUPAC name of 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine (CID 155018297) is 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine is Clc1nc(-c2ccccc2)cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)c3ccccc23)n1.
What is the InChIKey of 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine?
The InChIKey is CGUIBXVURCTRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN2S/c33-32-34-28(20-8-2-1-3-9-20)19-29(35-32)25-17-16-22(23-10-4-5-11-24(23)25)21-14-15-27-26-12-6-7-13-30(26)36-31(27)18-21/h1-19H.
What are the key properties of 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine?
2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine has a molecular weight of 499.04 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine is sourced from PubChem (CID 155018297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).