4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C50H30N2OS — CID 170091795

IUPAC4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7sc8ccccc8c7n6)c5c4c3)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)34-15-9-16-35(27-34)37-25-26-43-42(30-37)46-41(18-10-19-44(46)53-43)50-51-47(49-48(52-50)40-17-7-8-20-45(40)54-49)38-24-22-33-21-23-36(28-39(33)29-38)32-13-5-2-6-14-32/h1-30H
InChIKeyPUVGUMAFDLVYIN-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.23
Rot. Bonds5

About 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091795) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170091795
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7sc8ccccc8c7n6)c5c4c3)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)34-15-9-16-35(27-34)37-25-26-43-42(30-37)46-41(18-10-19-44(46)53-43)50-51-47(49-48(52-50)40-17-7-8-20-45(40)54-49)38-24-22-33-21-23-36(28-39(33)29-38)32-13-5-2-6-14-32/h1-30H
InChIKeyPUVGUMAFDLVYIN-UHFFFAOYSA-N
XLogP14.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091950
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501502
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709

Frequently Asked Questions

What is the IUPAC name of 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170091795) is 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7sc8ccccc8c7n6)c5c4c3)c2)cc1.
What is the InChIKey of 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PUVGUMAFDLVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)34-15-9-16-35(27-34)37-25-26-43-42(30-37)46-41(18-10-19-44(46)53-43)50-51-47(49-48(52-50)40-17-7-8-20-45(40)54-49)38-24-22-33-21-23-36(28-39(33)29-38)32-13-5-2-6-14-32/h1-30H.
What are the key properties of 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 706.87 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).