4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

C48H28N2OS — CID 169048819

IUPAC4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3ccccc3c3oc4cc(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)ccc4c23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-11-31(12-3-1)40-27-35-14-6-7-15-37(35)46-43(40)38-25-24-36(28-41(38)51-46)48-49-44(47-45(50-48)39-16-8-9-17-42(39)52-47)32-21-18-30(19-22-32)34-23-20-29-10-4-5-13-33(29)26-34/h1-28H
InChIKeyATFPEDSDOLSVSX-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.72
Rot. Bonds4

About 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 169048819) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID169048819
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3ccccc3c3oc4cc(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)ccc4c23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-11-31(12-3-1)40-27-35-14-6-7-15-37(35)46-43(40)38-25-24-36(28-41(38)51-46)48-49-44(47-45(50-48)39-16-8-9-17-42(39)52-47)32-21-18-30(19-22-32)34-23-20-29-10-4-5-13-33(29)26-34/h1-28H
InChIKeyATFPEDSDOLSVSX-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
2,4-diphenyl-6-[6-(6-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-1,3,5-triazine
CID 177130949
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800168
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 169048819) is 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc3ccccc3c3oc4cc(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)ccc4c23)cc1.
What is the InChIKey of 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ATFPEDSDOLSVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-2-11-31(12-3-1)40-27-35-14-6-7-15-37(35)46-43(40)38-25-24-36(28-41(38)51-46)48-49-44(47-45(50-48)39-16-8-9-17-42(39)52-47)32-21-18-30(19-22-32)34-23-20-29-10-4-5-13-33(29)26-34/h1-28H.
What are the key properties of 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 680.83 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 169048819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).