2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C50H30N2OS — CID 177129854

IUPAC2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)37-27-38(32-14-5-2-6-15-32)29-39(28-37)35-24-25-40-44(30-35)53-43-20-11-19-42(46(40)43)50-51-47(36-23-22-33-16-7-8-17-34(33)26-36)49-48(52-50)41-18-9-10-21-45(41)54-49/h1-30H
InChIKeyYXGZXQKXUUKSHG-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.23
Rot. Bonds5

About 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129854) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177129854
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)37-27-38(32-14-5-2-6-15-32)29-39(28-37)35-24-25-40-44(30-35)53-43-20-11-19-42(46(40)43)50-51-47(36-23-22-33-16-7-8-17-34(33)26-36)49-48(52-50)41-18-9-10-21-45(41)54-49/h1-30H
InChIKeyYXGZXQKXUUKSHG-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-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091950
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 177129854) is 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c34)c2)cc1.
What is the InChIKey of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YXGZXQKXUUKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)37-27-38(32-14-5-2-6-15-32)29-39(28-37)35-24-25-40-44(30-35)53-43-20-11-19-42(46(40)43)50-51-47(36-23-22-33-16-7-8-17-34(33)26-36)49-48(52-50)41-18-9-10-21-45(41)54-49/h1-30H.
What are the key properties of 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-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 2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).