2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C40H22N2O2S — CID 163547300

IUPAC2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4sc5ccccc5c4n3)ccc12
InChIInChI=1S/C40H22N2O2S/c1-4-13-32-27(8-1)29-21-20-25(22-34(29)43-32)40-41-36(39-37(42-40)31-10-3-6-15-35(31)45-39)24-18-16-23(17-19-24)26-11-7-12-30-28-9-2-5-14-33(28)44-38(26)30/h1-22H
InChIKeyZAEQIPWFDILKDA-UHFFFAOYSA-N
MW594.70 g/mol
LogP11.64
Rot. Bonds3

About 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163547300) has the molecular formula C40H22N2O2S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163547300
Molecular FormulaC40H22N2O2S
Molecular Weight594.70 g/mol
Exact Mass594.14
IUPAC Name2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4sc5ccccc5c4n3)ccc12
InChIInChI=1S/C40H22N2O2S/c1-4-13-32-27(8-1)29-21-20-25(22-34(29)43-32)40-41-36(39-37(42-40)31-10-3-6-15-35(31)45-39)24-18-16-23(17-19-24)26-11-7-12-30-28-9-2-5-14-33(28)44-38(26)30/h1-22H
InChIKeyZAEQIPWFDILKDA-UHFFFAOYSA-N
XLogP11.64
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978523
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
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-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978299
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152811481
2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;bis(2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine);2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159465675
3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 155050294
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163547300) is 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4sc5ccccc5c4n3)ccc12.
What is the InChIKey of 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZAEQIPWFDILKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S/c1-4-13-32-27(8-1)29-21-20-25(22-34(29)43-32)40-41-36(39-37(42-40)31-10-3-6-15-35(31)45-39)24-18-16-23(17-19-24)26-11-7-12-30-28-9-2-5-14-33(28)44-38(26)30/h1-22H.
What are the key properties of 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 594.70 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).