2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C50H28N2OS — CID 170092225

IUPAC2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5n4)c4c(c3)oc3ccccc34)ccc2c1
InChIInChI=1S/C50H28N2OS/c1-2-12-30-25-31(22-21-29(30)11-1)33-27-42(46-39-17-7-9-19-43(39)53-44(46)28-33)50-51-47(49-48(52-50)40-18-8-10-20-45(40)54-49)32-23-24-38-36-15-4-3-13-34(36)35-14-5-6-16-37(35)41(38)26-32/h1-28H
InChIKeyWOJCYPVISBRNJN-UHFFFAOYSA-N
MW704.85 g/mol
LogP14.36
Rot. Bonds3

About 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092225) has the molecular formula C50H28N2OS and a molecular weight of 704.85 g/mol. Its IUPAC name is 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092225
Molecular FormulaC50H28N2OS
Molecular Weight704.85 g/mol
Exact Mass704.19
IUPAC Name2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5n4)c4c(c3)oc3ccccc34)ccc2c1
InChIInChI=1S/C50H28N2OS/c1-2-12-30-25-31(22-21-29(30)11-1)33-27-42(46-39-17-7-9-19-43(39)53-44(46)28-33)50-51-47(49-48(52-50)40-18-8-10-20-45(40)54-49)32-23-24-38-36-15-4-3-13-34(36)35-14-5-6-16-37(35)41(38)26-32/h1-28H
InChIKeyWOJCYPVISBRNJN-UHFFFAOYSA-N
XLogP14.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
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-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
CID 166974628

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170092225) is 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5sc6ccccc6c5n4)c4c(c3)oc3ccccc34)ccc2c1.
What is the InChIKey of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WOJCYPVISBRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2OS/c1-2-12-30-25-31(22-21-29(30)11-1)33-27-42(46-39-17-7-9-19-43(39)53-44(46)28-33)50-51-47(49-48(52-50)40-18-8-10-20-45(40)54-49)32-23-24-38-36-15-4-3-13-34(36)35-14-5-6-16-37(35)41(38)26-32/h1-28H.
What are the key properties of 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 704.85 g/mol, XLogP of 14.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).