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

C43H27N3S — CID 139406437

IUPAC3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)39-26-40(30-14-5-2-6-15-30)46-42(45-39)37-24-32(21-22-35(37)33-20-19-28-11-7-8-16-31(28)23-33)34-25-38-36-17-9-10-18-41(36)47-43(38)44-27-34/h1-27H
InChIKeySAODUNADILBRTE-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

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

3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 139406437) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID139406437
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-3-12-29(13-4-1)39-26-40(30-14-5-2-6-15-30)46-42(45-39)37-24-32(21-22-35(37)33-20-19-28-11-7-8-16-31(28)23-33)34-25-38-36-17-9-10-18-41(36)47-43(38)44-27-34/h1-27H
InChIKeySAODUNADILBRTE-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 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-(1-naphthalen-2-yldibenzothiophen-3-yl)-6-(4-naphthalen-2-ylphenyl)pyrimidine
CID 174328840
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
2-(2-dibenzothiophen-2-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545497
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-[2,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[2,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-naphthalen-1-yl-2-phenyl-6-[2,4,6-tri(dibenzothiophen-2-yl)phenyl]pyrimidine;4-naphthalen-2-yl-2-phenyl-6-[2,4,6-tri(dibenzothiophen-2-yl)phenyl]pyrimidine
CID 160903690
3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 59413763
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162775091
2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
CID 154949646

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine (CID 139406437) is 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cnc5sc6ccccc6c5c4)ccc3-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is SAODUNADILBRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-12-29(13-4-1)39-26-40(30-14-5-2-6-15-30)46-42(45-39)37-24-32(21-22-35(37)33-20-19-28-11-7-8-16-31(28)23-33)34-25-38-36-17-9-10-18-41(36)47-43(38)44-27-34/h1-27H.
What are the key properties of 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine?
3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-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 3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 139406437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).