4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C50H28N2OS — CID 170091425

IUPAC4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)ccc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C50H28N2OS/c1-2-11-30-26-33(21-20-29(30)10-1)47-49-48(40-16-7-8-19-45(40)54-49)52-50(51-47)41-17-9-18-43-46(41)39-25-23-32(28-44(39)53-43)31-22-24-38-36-14-4-3-12-34(36)35-13-5-6-15-37(35)42(38)27-31/h1-28H
InChIKeyQOCXEIWSIXRTMK-UHFFFAOYSA-N
MW704.85 g/mol
LogP14.36
Rot. Bonds3

About 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091425) has the molecular formula C50H28N2OS and a molecular weight of 704.85 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170091425
Molecular FormulaC50H28N2OS
Molecular Weight704.85 g/mol
Exact Mass704.19
IUPAC Name4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)ccc6c45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C50H28N2OS/c1-2-11-30-26-33(21-20-29(30)10-1)47-49-48(40-16-7-8-19-45(40)54-49)52-50(51-47)41-17-9-18-43-46(41)39-25-23-32(28-44(39)53-43)31-22-24-38-36-14-4-3-12-34(36)35-13-5-6-15-37(35)42(38)27-31/h1-28H
InChIKeyQOCXEIWSIXRTMK-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

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
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
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
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
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091519
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

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170091425) is 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4cccc5oc6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)ccc6c45)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QOCXEIWSIXRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2OS/c1-2-11-30-26-33(21-20-29(30)10-1)47-49-48(40-16-7-8-19-45(40)54-49)52-50(51-47)41-17-9-18-43-46(41)39-25-23-32(28-44(39)53-43)31-22-24-38-36-14-4-3-12-34(36)35-13-5-6-15-37(35)42(38)27-31/h1-28H.
What are the key properties of 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-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 4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).