8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

C43H27N3S — CID 142297990

IUPAC8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5sc6cccnc6c5c4)cc(-c4cccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)38-27-39(30-14-5-2-6-15-30)46-43(45-38)34-24-32(23-33(25-34)36-18-9-16-28-11-7-8-17-35(28)36)31-20-21-40-37(26-31)42-41(47-40)19-10-22-44-42/h1-27H
InChIKeyWYNAYBBQXVGUNI-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

About 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 142297990) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID142297990
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5sc6cccnc6c5c4)cc(-c4cccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)38-27-39(30-14-5-2-6-15-30)46-43(45-38)34-24-32(23-33(25-34)36-18-9-16-28-11-7-8-17-35(28)36)31-20-21-40-37(26-31)42-41(47-40)19-10-22-44-42/h1-27H
InChIKeyWYNAYBBQXVGUNI-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine with MolForge

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-(4-dibenzothiophen-2-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;4-(4-dibenzothiophen-2-ylphenyl)-2-(3,5-diphenylphenyl)-6-pyridin-2-ylpyrimidine;2-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(4-phenanthren-2-ylphenyl)-6-phenylpyridine
CID 159041263
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
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 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (CID 142297990) is 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5sc6cccnc6c5c4)cc(-c4cccc5ccccc45)c3)n2)cc1.
What is the InChIKey of 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is WYNAYBBQXVGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-12-29(13-4-1)38-27-39(30-14-5-2-6-15-30)46-43(45-38)34-24-32(23-33(25-34)36-18-9-16-28-11-7-8-17-35(28)36)31-20-21-40-37(26-31)42-41(47-40)19-10-22-44-42/h1-27H.
What are the key properties of 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 617.78 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 142297990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).