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

C50H30N2OS — CID 177129921

IUPAC2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)33-19-21-34(22-20-33)39-28-42(50-51-47(35-14-5-2-6-15-35)49-48(52-50)41-17-9-10-18-45(41)54-49)46-40-26-25-38(29-43(40)53-44(46)30-39)37-24-23-32-13-7-8-16-36(32)27-37/h1-30H
InChIKeyRSUOKHADIOSIAQ-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.23
Rot. Bonds5

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

2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129921) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177129921
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)33-19-21-34(22-20-33)39-28-42(50-51-47(35-14-5-2-6-15-35)49-48(52-50)41-17-9-10-18-45(41)54-49)46-40-26-25-38(29-43(40)53-44(46)30-39)37-24-23-32-13-7-8-16-36(32)27-37/h1-30H
InChIKeyRSUOKHADIOSIAQ-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-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048819
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
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
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091519
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735

Frequently Asked Questions

What is the IUPAC name of 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 177129921) is 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c4c(c3)oc3cc(-c5ccc6ccccc6c5)ccc34)cc2)cc1.
What is the InChIKey of 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RSUOKHADIOSIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-11-31(12-4-1)33-19-21-34(22-20-33)39-28-42(50-51-47(35-14-5-2-6-15-35)49-48(52-50)41-17-9-10-18-45(41)54-49)46-40-26-25-38(29-43(40)53-44(46)30-39)37-24-23-32-13-7-8-16-36(32)27-37/h1-30H.
What are the key properties of 2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[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-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).