4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C50H30N2OS — CID 170091950

IUPAC4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc4c3oc3cccc(-c5nc(-c6ccc7ccc(-c8ccccc8)cc7c6)c6sc7ccccc7c6n5)c34)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)34-16-9-17-36(28-34)39-19-10-20-41-45-42(21-11-22-43(45)53-48(39)41)50-51-46(49-47(52-50)40-18-7-8-23-44(40)54-49)37-27-25-33-24-26-35(29-38(33)30-37)32-14-5-2-6-15-32/h1-30H
InChIKeyBFWUBQLHFNGLOZ-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.23
Rot. Bonds5

About 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091950) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170091950
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc4c3oc3cccc(-c5nc(-c6ccc7ccc(-c8ccccc8)cc7c6)c6sc7ccccc7c6n5)c34)c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)34-16-9-17-36(28-34)39-19-10-20-41-45-42(21-11-22-43(45)53-48(39)41)50-51-46(49-47(52-50)40-18-7-8-23-44(40)54-49)37-27-25-33-24-26-35(29-38(33)30-37)32-14-5-2-6-15-32/h1-30H
InChIKeyBFWUBQLHFNGLOZ-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

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148520019
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 160535133
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978236
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159276676
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022

Frequently Asked Questions

What is the IUPAC name of 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170091950) is 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3cccc4c3oc3cccc(-c5nc(-c6ccc7ccc(-c8ccccc8)cc7c6)c6sc7ccccc7c6n5)c34)c2)cc1.
What is the InChIKey of 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BFWUBQLHFNGLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)34-16-9-17-36(28-34)39-19-10-20-41-45-42(21-11-22-43(45)53-48(39)41)50-51-46(49-47(52-50)40-18-7-8-23-44(40)54-49)37-27-25-33-24-26-35(29-38(33)30-37)32-14-5-2-6-15-32/h1-30H.
What are the key properties of 4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(7-phenylnaphthalen-2-yl)-2-[6-(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-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).