4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine

C47H31N3S — CID 142298068

IUPAC4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESC=Cc1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccnc4c3sc3ccccc34)c2)c2ccccc2c1C=C
InChIInChI=1S/C47H31N3S/c1-3-30-28-41(39-20-12-11-19-38(39)36(30)4-2)34-25-33(37-23-24-48-45-40-21-13-14-22-44(40)51-46(37)45)26-35(27-34)43-29-42(31-15-7-5-8-16-31)49-47(50-43)32-17-9-6-10-18-32/h3-29H,1-2H2
InChIKeySVOWOPVATCPNNQ-UHFFFAOYSA-N
MW669.85 g/mol
LogP13.01
Rot. Bonds7

About 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine

4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 142298068) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID142298068
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESC=Cc1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccnc4c3sc3ccccc34)c2)c2ccccc2c1C=C
InChIInChI=1S/C47H31N3S/c1-3-30-28-41(39-20-12-11-19-38(39)36(30)4-2)34-25-33(37-23-24-48-45-40-21-13-14-22-44(40)51-46(37)45)26-35(27-34)43-29-42(31-15-7-5-8-16-31)49-47(50-43)32-17-9-6-10-18-32/h3-29H,1-2H2
InChIKeySVOWOPVATCPNNQ-UHFFFAOYSA-N
XLogP13.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 134316406
4-[3-(4,6-diphenylpyrimidin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(2,6-diphenylpyrimidin-4-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 158464421
4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 158890756
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
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
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine (CID 142298068) is 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine is C=Cc1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccnc4c3sc3ccccc34)c2)c2ccccc2c1C=C.
What is the InChIKey of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is SVOWOPVATCPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-3-30-28-41(39-20-12-11-19-38(39)36(30)4-2)34-25-33(37-23-24-48-45-40-21-13-14-22-44(40)51-46(37)45)26-35(27-34)43-29-42(31-15-7-5-8-16-31)49-47(50-43)32-17-9-6-10-18-32/h3-29H,1-2H2.
What are the key properties of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 669.85 g/mol, XLogP of 13.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 142298068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).